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CHEMDIV-ZINC06939692

 MMsINC code: MMs01065756
Type: Neutral
Formula: C23H29N5O
SMILES:   O=C(NCCCN1CCCCC1)c1cnn(c1-n1cccc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H29N5O/c1-19-8-10-20(11-9-19)28-23(27-16-5-6-17-27)21(18-25-28)22(29)24-12-7-15-26-13-3-2-4-14-26/h5-6,8-11,16-18H,2-4,7,12-15H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -3.485  SlogP: 3.57722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184695  Sterimol/B1: 3.06185  Sterimol/B2: 3.3596  Sterimol/B3: 3.40188
  Sterimol/B4: 7.23326  Sterimol/L: 21.9751 
 
 Surface and Volume Properties
  Accessible surface: 714.776  Positive charged surface: 503.828  Negative charged surface: 210.948  Volume: 401.25
  Hydrophobic surface: 645.395  Hydrophilic surface: 69.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01065757
CHEMDIV-ZINC06939692