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COMGENEX-ZINC04172647

 MMsINC code: MMs01130063
Type: Neutral
Formula: C25H26N4O
SMILES:   O(Cc1ccccc1)C=1c2n(C=CC=1)c(NC1CCCCC1)c(n2)-c1ncccc1
InChI:   InChI=1/C25H26N4O/c1-3-10-19(11-4-1)18-30-22-15-9-17-29-24(22)28-23(21-14-7-8-16-26-21)25(29)27-20-12-5-2-6-13-20/h1,3-4,7-11,14-17,20,27H,2,5-6,12-13,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -5.15473  SlogP: 5.9981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517759  Sterimol/B1: 3.61675  Sterimol/B2: 3.62173  Sterimol/B3: 5.17559
  Sterimol/B4: 8.41459  Sterimol/L: 18.2783 
 
 Surface and Volume Properties
  Accessible surface: 702.449  Positive charged surface: 462.862  Negative charged surface: 239.587  Volume: 396.125
  Hydrophobic surface: 667.141  Hydrophilic surface: 35.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.