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CHEMDIV-ZINC00219021

MMsINC code: MMs00842754

Type: Neutral
Formula: C21H23N3O
SMILES:   O=C(N(Cc1ccccc1)C)c1cc2ncn(c2cc1)C1CCCC1
InChI:   InChI=1/C21H23N3O/c1-23(14-16-7-3-2-4-8-16)21(25)17-11-12-20-19(13-17)22-15-24(20)18-9-5-6-10-18/h2-4,7-8,11-13,15,18H,5-6,9-10,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.4294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -4.46255  SlogP: 4.7855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627438  Sterimol/B1: 2.39139  Sterimol/B2: 3.91352  Sterimol/B3: 3.9738
  Sterimol/B4: 6.31352  Sterimol/L: 17.8672 
 
 Surface and Volume Properties
  Accessible surface: 594.902  Positive charged surface: 394.797  Negative charged surface: 200.105  Volume: 340.625
  Hydrophobic surface: 534.253  Hydrophilic surface: 60.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.