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COMGENEX-ZINC00749848

 MMsINC code: MMs01127609
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(NCCc1ccccc1)c1cc(NC(=O)CCC)ccc1N1CCC(CC1)C
InChI:   InChI=1/C25H33N3O2/c1-3-7-24(29)27-21-10-11-23(28-16-13-19(2)14-17-28)22(18-21)25(30)26-15-12-20-8-5-4-6-9-20/h4-6,8-11,18-19H,3,7,12-17H2,1-2H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.4836  SlogP: 4.63397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702681  Sterimol/B1: 3.04887  Sterimol/B2: 3.45108  Sterimol/B3: 4.01467
  Sterimol/B4: 13.4277  Sterimol/L: 18.4462 
 
 Surface and Volume Properties
  Accessible surface: 759.976  Positive charged surface: 543.16  Negative charged surface: 216.816  Volume: 423.875
  Hydrophobic surface: 642.056  Hydrophilic surface: 117.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.