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CHEMDIV-ZINC02499033

 MMsINC code: MMs00882088
Type: Neutral
Formula: C27H34N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCN(CCC)CCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C27H34N4O2/c1-4-15-31(16-5-2)17-14-28-26(32)24-20-11-6-7-12-21(20)27(33)30(3)25(24)22-18-29-23-13-9-8-10-19(22)23/h6-13,18,24-25,29H,4-5,14-17H2,1-3H3,(H,28,32)/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.595 g/mol  logS: -4.66967  SlogP: 4.4121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755463  Sterimol/B1: 2.7627  Sterimol/B2: 5.08201  Sterimol/B3: 6.21297
  Sterimol/B4: 8.40167  Sterimol/L: 18.0359 
 
 Surface and Volume Properties
  Accessible surface: 759.72  Positive charged surface: 515.251  Negative charged surface: 241.852  Volume: 450.625
  Hydrophobic surface: 626.89  Hydrophilic surface: 132.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00882089
CHEMDIV-ZINC02499033