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CHEMDIV-ZINC04793774

 MMsINC code: MMs00957009
Type: Neutral
Formula: C32H34FN5O2
SMILES:   Fc1ccccc1N1CCN(CC1)CCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1
)C)cccc2
InChI:   InChI=1/C32H34FN5O2/c1-35-21-25(22-9-5-7-13-27(22)35)30-29(23-10-3-4-11-24(23)32(40)36(30)2)31(39)34-15-16-37-17-19-38(20-18-37)28-14-8-6-12-26(28)33/h3-14,21,29-30H,15-20H2,1-2H3,(H,34,39)/t29-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.655 g/mol  logS: -5.67129  SlogP: 4.621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993018  Sterimol/B1: 2.60133  Sterimol/B2: 4.10674  Sterimol/B3: 6.64543
  Sterimol/B4: 8.40904  Sterimol/L: 20.7991 
 
 Surface and Volume Properties
  Accessible surface: 817.466  Positive charged surface: 562.627  Negative charged surface: 252.642  Volume: 519.125
  Hydrophobic surface: 750.693  Hydrophilic surface: 66.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00957010
CHEMDIV-ZINC04793774