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COMGENEX-ZINC00746533

 MMsINC code: MMs01127114
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C(NC(C)C)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1N1CCC(CC1)C
InChI:   InChI=1/C27H31N3O2/c1-18(2)28-27(32)24-17-21(11-12-25(24)30-15-13-19(3)14-16-30)29-26(31)23-10-6-8-20-7-4-5-9-22(20)23/h4-12,17-19H,13-16H2,1-3H3,(H,28,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -7.23008  SlogP: 5.4666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051854  Sterimol/B1: 2.1664  Sterimol/B2: 3.7272  Sterimol/B3: 3.86506
  Sterimol/B4: 10.5987  Sterimol/L: 19.3757 
 
 Surface and Volume Properties
  Accessible surface: 751.038  Positive charged surface: 493.171  Negative charged surface: 247.51  Volume: 435.625
  Hydrophobic surface: 632.999  Hydrophilic surface: 118.039
 
 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.