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COMGENEX-ZINC00747034

 MMsINC code: MMs01127225
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(NC(C)C)c1cc(NC(=O)c2ccc(cc2)C)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C27H29N3O2/c1-18(2)28-27(32)24-16-23(29-26(31)21-10-8-19(3)9-11-21)12-13-25(24)30-15-14-20-6-4-5-7-22(20)17-30/h4-13,16,18H,14-15,17H2,1-3H3,(H,28,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.50852  SlogP: 5.21459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576388  Sterimol/B1: 3.92263  Sterimol/B2: 4.13271  Sterimol/B3: 4.22119
  Sterimol/B4: 8.33902  Sterimol/L: 21.4538 
 
 Surface and Volume Properties
  Accessible surface: 758.07  Positive charged surface: 478.736  Negative charged surface: 279.334  Volume: 433.875
  Hydrophobic surface: 657.453  Hydrophilic surface: 100.617
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.