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CHEMDIV-ZINC04901137

 MMsINC code: MMs00962111
Type: Neutral
Formula: C23H23N5O2
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)Nc1ncc(cc1)C
InChI:   InChI=1/C23H23N5O2/c1-16-5-10-20(25-14-16)27-22(29)12-11-21-26-19-4-3-13-24-23(19)28(21)15-17-6-8-18(30-2)9-7-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -4.45458  SlogP: 4.02929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388182  Sterimol/B1: 3.2395  Sterimol/B2: 4.29997  Sterimol/B3: 5.30288
  Sterimol/B4: 8.2022  Sterimol/L: 18.723 
 
 Surface and Volume Properties
  Accessible surface: 706.665  Positive charged surface: 496.936  Negative charged surface: 209.729  Volume: 391.375
  Hydrophobic surface: 602.499  Hydrophilic surface: 104.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.