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IBS-ZINC02258171

 MMsINC code: MMs01816960
Type: Neutral
Formula: C21H23N5O2
SMILES:   O1CCCC1Cn1c2N=CN(CC(C)C)C(=O)c2c2nc3c(nc12)cccc3
InChI:   InChI=1/C21H23N5O2/c1-13(2)10-25-12-22-19-17(21(25)27)18-20(26(19)11-14-6-5-9-28-14)24-16-8-4-3-7-15(16)23-18/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.448 g/mol  logS: -4.8803  SlogP: 3.8015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525689  Sterimol/B1: 2.58336  Sterimol/B2: 4.47686  Sterimol/B3: 6.88603
  Sterimol/B4: 6.93615  Sterimol/L: 15.9422 
 
 Surface and Volume Properties
  Accessible surface: 643.505  Positive charged surface: 464.594  Negative charged surface: 178.911  Volume: 361.875
  Hydrophobic surface: 515.174  Hydrophilic surface: 128.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.