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COMGENEX-ZINC00749779

 MMsINC code: MMs01127600
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(N(CC)CC)c1cc(NC(=O)C(CC)c2ccccc2)ccc1N1CCCC1
InChI:   InChI=1/C25H33N3O2/c1-4-21(19-12-8-7-9-13-19)24(29)26-20-14-15-23(28-16-10-11-17-28)22(18-20)25(30)27(5-2)6-3/h7-9,12-15,18,21H,4-6,10-11,16-17H2,1-3H3,(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.30768  SlogP: 4.9011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973066  Sterimol/B1: 3.00212  Sterimol/B2: 3.79558  Sterimol/B3: 5.22011
  Sterimol/B4: 8.82973  Sterimol/L: 16.5488 
 
 Surface and Volume Properties
  Accessible surface: 729.958  Positive charged surface: 508.999  Negative charged surface: 220.96  Volume: 422.625
  Hydrophobic surface: 602.895  Hydrophilic surface: 127.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.