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CHEMDIV-ZINC01447634

 MMsINC code: MMs00865918
Type: Neutral
Formula: C25H26N4O2
SMILES:   O1C(CN(CC1C)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(OC)cc1)C
InChI:   InChI=1/C25H26N4O2/c1-17-13-28(14-18(2)31-17)24-23-22(19-7-5-4-6-8-19)15-29(25(23)27-16-26-24)20-9-11-21(30-3)12-10-20/h4-12,15-18H,13-14H2,1-3H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -7.1939  SlogP: 4.7097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086778  Sterimol/B1: 2.43598  Sterimol/B2: 3.82988  Sterimol/B3: 5.94894
  Sterimol/B4: 7.83463  Sterimol/L: 18.7649 
 
 Surface and Volume Properties
  Accessible surface: 662.915  Positive charged surface: 479.142  Negative charged surface: 180.704  Volume: 410.375
  Hydrophobic surface: 548.701  Hydrophilic surface: 114.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.