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CHEMDIV-ZINC06944307

 MMsINC code: MMs01067238
Type: Neutral
Formula: C22H23N5O3
SMILES:   o1cccc1CCNC(=O)C(N1N=C(c2c(nn(c2C)-c2ccccc2)C1=O)C)C
InChI:   InChI=1/C22H23N5O3/c1-14-19-15(2)26(17-8-5-4-6-9-17)25-20(19)22(29)27(24-14)16(3)21(28)23-12-11-18-10-7-13-30-18/h4-10,13,16H,11-12H2,1-3H3,(H,23,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=143.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -4.79376  SlogP: 2.70089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736267  Sterimol/B1: 2.1145  Sterimol/B2: 2.5107  Sterimol/B3: 6.598
  Sterimol/B4: 6.89466  Sterimol/L: 21.5733 
 
 Surface and Volume Properties
  Accessible surface: 705.13  Positive charged surface: 405.061  Negative charged surface: 300.07  Volume: 385
  Hydrophobic surface: 568.136  Hydrophilic surface: 136.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.