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CHEMDIV-ZINC06803440

 MMsINC code: MMs01030594
Type: Neutral
Formula: C23H23N5O2
SMILES:   O=C1N(N=Cc2c1c(n(C(C(=O)NCc1cccnc1)C)c2C)C)c1ccccc1
InChI:   InChI=1/C23H23N5O2/c1-15-20-14-26-28(19-9-5-4-6-10-19)23(30)21(20)16(2)27(15)17(3)22(29)25-13-18-8-7-11-24-12-18/h4-12,14,17H,13H2,1-3H3,(H,25,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -3.58407  SlogP: 3.73354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515122  Sterimol/B1: 2.37707  Sterimol/B2: 3.47834  Sterimol/B3: 4.79225
  Sterimol/B4: 6.79171  Sterimol/L: 21.9734 
 
 Surface and Volume Properties
  Accessible surface: 688.709  Positive charged surface: 443.665  Negative charged surface: 245.044  Volume: 390.125
  Hydrophobic surface: 556.186  Hydrophilic surface: 132.523
 
 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.