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CHEMDIV-ZINC02923054

 MMsINC code: MMs00891678
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C(NCc1cccnc1)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C25H25N3O/c1-19-8-10-20(11-9-19)17-28-18-22(23-6-2-3-7-24(23)28)12-13-25(29)27-16-21-5-4-14-26-15-21/h2-11,14-15,18H,12-13,16-17H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -4.40989  SlogP: 5.17479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471192  Sterimol/B1: 2.68015  Sterimol/B2: 3.08441  Sterimol/B3: 5.29363
  Sterimol/B4: 7.96367  Sterimol/L: 21.7454 
 
 Surface and Volume Properties
  Accessible surface: 716.627  Positive charged surface: 463.2  Negative charged surface: 248.61  Volume: 397.375
  Hydrophobic surface: 629.703  Hydrophilic surface: 86.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.