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COMGENEX-ZINC04420285

 MMsINC code: MMs01137947
Type: Neutral
Formula: C24H32N4O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)Nc2cc(C)c(cc2)C)ccc1N1CCCCC1)C
InChI:   InChI=1/C24H32N4O3/c1-17-7-8-19(15-18(17)2)26-24(30)27-20-9-10-22(28-12-5-4-6-13-28)21(16-20)23(29)25-11-14-31-3/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,25,29)(H2,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -5.17022  SlogP: 4.31394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042641  Sterimol/B1: 3.59791  Sterimol/B2: 4.07375  Sterimol/B3: 6.04733
  Sterimol/B4: 6.69393  Sterimol/L: 19.4133 
 
 Surface and Volume Properties
  Accessible surface: 737.43  Positive charged surface: 547.736  Negative charged surface: 189.694  Volume: 427.125
  Hydrophobic surface: 638.492  Hydrophilic surface: 98.938
 
 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.