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CHEMDIV-ZINC06725053

 MMsINC code: MMs01002139
Type: Neutral
Formula: C25H30N4O2
SMILES:   O(CC(=O)Nc1cc2c(nc(N3CCN(CC3)CC)cc2C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C25H30N4O2/c1-4-28-11-13-29(14-12-28)24-15-19(3)22-16-20(7-10-23(22)27-24)26-25(30)17-31-21-8-5-18(2)6-9-21/h5-10,15-16H,4,11-14,17H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.58068  SlogP: 4.01104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018133  Sterimol/B1: 2.46921  Sterimol/B2: 3.15154  Sterimol/B3: 5.22719
  Sterimol/B4: 6.15881  Sterimol/L: 25.0179 
 
 Surface and Volume Properties
  Accessible surface: 761.313  Positive charged surface: 529.372  Negative charged surface: 226.778  Volume: 425.125
  Hydrophobic surface: 655.285  Hydrophilic surface: 106.028
 
 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


MMs01002140
CHEMDIV-ZINC06725053