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ENAMINE-ZINC03567473

 MMsINC code: MMs01512244
Type: Neutral
Formula: C26H26N4O
SMILES:   O=C(Nc1ccc(cc1)C#N)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H26N4O/c27-19-21-11-13-24(14-12-21)28-25(31)20-29-15-17-30(18-16-29)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,26H,15-18,20H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -5.41832  SlogP: 3.99948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729469  Sterimol/B1: 2.45016  Sterimol/B2: 3.34711  Sterimol/B3: 4.95904
  Sterimol/B4: 8.72149  Sterimol/L: 20.4756 
 
 Surface and Volume Properties
  Accessible surface: 720.326  Positive charged surface: 452.376  Negative charged surface: 267.95  Volume: 414.25
  Hydrophobic surface: 603.004  Hydrophilic surface: 117.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01512245
ENAMINE-ZINC03567473