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PUBCHEM-ZINC06080074

 MMsINC code: MMs03532719
Type: Neutral
Formula: C23H26N4O2
SMILES:   O=C1N=C(Nc2c1cccc2)CN(Cc1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H26N4O2/c28-22-19-13-7-8-14-20(19)25-21(26-22)16-27(15-17-9-3-1-4-10-17)23(29)24-18-11-5-2-6-12-18/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2,(H,24,29)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -5.33829  SlogP: 4.4617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629236  Sterimol/B1: 2.4609  Sterimol/B2: 3.43993  Sterimol/B3: 3.7922
  Sterimol/B4: 11.3839  Sterimol/L: 17.1479 
 
 Surface and Volume Properties
  Accessible surface: 670.326  Positive charged surface: 426.991  Negative charged surface: 243.335  Volume: 382.75
  Hydrophobic surface: 566.51  Hydrophilic surface: 103.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.