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COMGENEX-ZINC00735289

 MMsINC code: MMs01125720
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)CC(C)C)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C25H33N3O2/c1-5-18(4)26-25(30)22-15-21(27-24(29)14-17(2)3)10-11-23(22)28-13-12-19-8-6-7-9-20(19)16-28/h6-11,15,17-18H,5,12-14,16H2,1-4H3,(H,26,30)(H,27,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.70804  SlogP: 5.02857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101503  Sterimol/B1: 2.40759  Sterimol/B2: 2.66547  Sterimol/B3: 6.0748
  Sterimol/B4: 10.2056  Sterimol/L: 19.0355 
 
 Surface and Volume Properties
  Accessible surface: 740.884  Positive charged surface: 514.055  Negative charged surface: 226.829  Volume: 424.875
  Hydrophobic surface: 602.01  Hydrophilic surface: 138.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.