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CHEMDIV-ZINC06900689

 MMsINC code: MMs01058904
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1776 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: 0.0738275  Sterimol/B1: 2.01273  Sterimol/B2: 3.75138  Sterimol/B3: 4.67762
  Sterimol/B4: 8.27518  Sterimol/L: 17.1236 
 
 Surface and Volume Properties
  Accessible surface: 619.869  Positive charged surface: 415.777  Negative charged surface: 204.092  Volume: 351.125
  Hydrophobic surface: 538.761  Hydrophilic surface: 81.108
 
 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.