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IBS-ZINC02429594

 MMsINC code: MMs01861301
Type: Neutral
Formula: C21H23N5O2
SMILES:   O1CCCC1Cn1c2N=C(N(CCC)C(=O)c2c2nc3c(nc12)cccc3)C
InChI:   InChI=1/C21H23N5O2/c1-3-10-25-13(2)22-19-17(21(25)27)18-20(26(19)12-14-7-6-11-28-14)24-16-9-5-4-8-15(16)23-18/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.448 g/mol  logS: -4.78961  SlogP: 3.9456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534214  Sterimol/B1: 3.01535  Sterimol/B2: 3.92179  Sterimol/B3: 5.40336
  Sterimol/B4: 9.15157  Sterimol/L: 16.0697 
 
 Surface and Volume Properties
  Accessible surface: 650.519  Positive charged surface: 454.263  Negative charged surface: 196.256  Volume: 361.375
  Hydrophobic surface: 545.174  Hydrophilic surface: 105.345
 
 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.