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COMGENEX-ZINC06704314

 MMsINC code: MMs01189017
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NC1CCCCC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H30N2O2/c1-27-17-23(21-10-6-7-11-24(21)27)22(18-12-14-20(29-2)15-13-18)16-25(28)26-19-8-4-3-5-9-19/h6-7,10-15,17,19,22H,3-5,8-9,16H2,1-2H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -4.82229  SlogP: 5.517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157783  Sterimol/B1: 2.09866  Sterimol/B2: 4.24683  Sterimol/B3: 7.41269
  Sterimol/B4: 8.13998  Sterimol/L: 18.4073 
 
 Surface and Volume Properties
  Accessible surface: 705.57  Positive charged surface: 521.377  Negative charged surface: 181.648  Volume: 404.25
  Hydrophobic surface: 665.72  Hydrophilic surface: 39.85
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.