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IBS-ZINC02424939

 MMsINC code: MMs01859762
Type: Neutral
Formula: C22H21N5O2
SMILES:   O=C1N(C(=O)CC1)c1nc2n(n1)C(CC(N2)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C22H21N5O2/c1-14-7-9-15(10-8-14)17-13-18(16-5-3-2-4-6-16)27-21(23-17)24-22(25-27)26-19(28)11-12-20(26)29/h2-10,17-18H,11-13H2,1H3,(H,23,24,25)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.443 g/mol  logS: -5.63375  SlogP: 3.57722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815748  Sterimol/B1: 3.58814  Sterimol/B2: 4.21569  Sterimol/B3: 4.63753
  Sterimol/B4: 8.468  Sterimol/L: 17.6515 
 
 Surface and Volume Properties
  Accessible surface: 666.687  Positive charged surface: 400.656  Negative charged surface: 266.031  Volume: 366.625
  Hydrophobic surface: 527.166  Hydrophilic surface: 139.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.