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CHEMDIV-ZINC06944647

 MMsINC code: MMs01067295
Type: Neutral
Formula: C22H23N5O3
SMILES:   o1cccc1CCNC(=O)CN1N=C(c2c(nn(c2C)-c2ccc(cc2)C)C1=O)C
InChI:   InChI=1/C22H23N5O3/c1-14-6-8-17(9-7-14)27-16(3)20-15(2)24-26(22(29)21(20)25-27)13-19(28)23-11-10-18-5-4-12-30-18/h4-9,12H,10-11,13H2,1-3H3,(H,23,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -4.94047  SlogP: 2.62081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417706  Sterimol/B1: 2.70758  Sterimol/B2: 3.81298  Sterimol/B3: 4.52315
  Sterimol/B4: 8.25605  Sterimol/L: 21.8653 
 
 Surface and Volume Properties
  Accessible surface: 720.386  Positive charged surface: 419.774  Negative charged surface: 300.612  Volume: 384.875
  Hydrophobic surface: 575.101  Hydrophilic surface: 145.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.