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ASINEX-ZINC04882410

 MMsINC code: MMs00393083
Type: Neutral
Formula: C23H29N3O
SMILES:   O=C(NC1CC2N(C(C1)CCC2)Cc1ccccc1)NCc1ccccc1
InChI:   InChI=1/C23H29N3O/c27-23(24-16-18-8-3-1-4-9-18)25-20-14-21-12-7-13-22(15-20)26(21)17-19-10-5-2-6-11-19/h1-6,8-11,20-22H,7,12-17H2,(H2,24,25,27)/t20-,21+,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -4.34455  SlogP: 4.6043  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0844907  Sterimol/B1: 3.82648  Sterimol/B2: 4.07935  Sterimol/B3: 5.54323
  Sterimol/B4: 6.14244  Sterimol/L: 17.9762 
 
 Surface and Volume Properties
  Accessible surface: 664.845  Positive charged surface: 441.499  Negative charged surface: 223.346  Volume: 377.125
  Hydrophobic surface: 592.194  Hydrophilic surface: 72.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00393084
ASINEX-ZINC04882410