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COMGENEX-ZINC04370473

 MMsINC code: MMs01133001
Type: Neutral
Formula: C23H26N4O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)Nc2c3c(ccc2)cccc3)ccc1N(C)C)C
InChI:   InChI=1/C23H26N4O3/c1-27(2)21-12-11-17(15-19(21)22(28)24-13-14-30-3)25-23(29)26-20-10-6-8-16-7-4-5-9-18(16)20/h4-12,15H,13-14H2,1-3H3,(H,24,28)(H2,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -5.34611  SlogP: 3.926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642662  Sterimol/B1: 2.17084  Sterimol/B2: 3.54244  Sterimol/B3: 5.26115
  Sterimol/B4: 10.9734  Sterimol/L: 18.2885 
 
 Surface and Volume Properties
  Accessible surface: 717.744  Positive charged surface: 525.957  Negative charged surface: 182.329  Volume: 398.125
  Hydrophobic surface: 631.168  Hydrophilic surface: 86.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.