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CHEMDIV-ZINC04793225

 MMsINC code: MMs00956781
Type: Neutral
Formula: C29H37N5O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCN1CCN(CC1)CC)c1c2c(n(c1)C)ccc
c2
InChI:   InChI=1/C29H37N5O2/c1-4-33-16-18-34(19-17-33)15-9-14-30-28(35)26-22-11-5-6-12-23(22)29(36)32(3)27(26)24-20-31(2)25-13-8-7-10-21(24)25/h5-8,10-13,20,26-27H,4,9,14-19H2,1-3H3,(H,30,35)/t26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.648 g/mol  logS: -4.08143  SlogP: 3.6873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886774  Sterimol/B1: 3.46941  Sterimol/B2: 4.7302  Sterimol/B3: 6.91772
  Sterimol/B4: 7.44153  Sterimol/L: 21.4762 
 
 Surface and Volume Properties
  Accessible surface: 823.801  Positive charged surface: 624.909  Negative charged surface: 195.135  Volume: 494.75
  Hydrophobic surface: 743.664  Hydrophilic surface: 80.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00956782
CHEMDIV-ZINC04793225