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CHEMDIV-ZINC04901096

 MMsINC code: MMs00962103
Type: Neutral
Formula: C23H23N5O2
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)NCc1cccnc1
InChI:   InChI=1/C23H23N5O2/c1-30-19-8-6-17(7-9-19)16-28-21(27-20-5-3-13-25-23(20)28)10-11-22(29)26-15-18-4-2-12-24-14-18/h2-9,12-14H,10-11,15-16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -3.92689  SlogP: 3.66497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639773  Sterimol/B1: 2.18798  Sterimol/B2: 2.82091  Sterimol/B3: 4.63806
  Sterimol/B4: 12.0359  Sterimol/L: 18.3062 
 
 Surface and Volume Properties
  Accessible surface: 708.976  Positive charged surface: 506.219  Negative charged surface: 202.757  Volume: 392.25
  Hydrophobic surface: 595.449  Hydrophilic surface: 113.527
 
 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.