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CHEMDIV-ZINC06749248

 MMsINC code: MMs01011877
Type: Neutral
Formula: C21H29N3O
SMILES:   O=C(N(CCCC)C)c1nc(n2c1CCCCC2)-c1ccc(cc1)C
InChI:   InChI=1/C21H29N3O/c1-4-5-14-23(3)21(25)19-18-9-7-6-8-15-24(18)20(22-19)17-12-10-16(2)11-13-17/h10-13H,4-9,14-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -5.22205  SlogP: 4.72339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488074  Sterimol/B1: 2.18183  Sterimol/B2: 4.34944  Sterimol/B3: 4.91462
  Sterimol/B4: 7.54473  Sterimol/L: 18.1508 
 
 Surface and Volume Properties
  Accessible surface: 634.577  Positive charged surface: 472.986  Negative charged surface: 161.591  Volume: 358.375
  Hydrophobic surface: 585.344  Hydrophilic surface: 49.233
 
 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.