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CHEMDIV-ZINC06900697

 MMsINC code: MMs01058907
Type: Neutral
Formula: C21H24N4O
SMILES:   O=C(NC1CCCCC1C)c1ccc(-n2c3ncccc3nc2C)cc1
InChI:   InChI=1/C21H24N4O/c1-14-6-3-4-7-18(14)24-21(26)16-9-11-17(12-10-16)25-15(2)23-19-8-5-13-22-20(19)25/h5,8-14,18H,3-4,6-7H2,1-2H3,(H,24,26)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -5.3127  SlogP: 4.03742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772776  Sterimol/B1: 1.97247  Sterimol/B2: 3.63847  Sterimol/B3: 4.47762
  Sterimol/B4: 8.3627  Sterimol/L: 16.8851 
 
 Surface and Volume Properties
  Accessible surface: 620.428  Positive charged surface: 415.62  Negative charged surface: 204.808  Volume: 348.75
  Hydrophobic surface: 538.234  Hydrophilic surface: 82.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.