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COMGENEX-ZINC06740753

 MMsINC code: MMs01199586
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C)c1c(cccc1OC)C(CC(=O)NCCCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H32N2O3/c1-4-5-6-9-15-26-24(28)16-20(19-12-10-14-23(29-2)25(19)30-3)21-17-27-22-13-8-7-11-18(21)22/h7-8,10-14,17,20,27H,4-6,9,15-16H2,1-3H3,(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -5.58216  SlogP: 5.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650575  Sterimol/B1: 4.06182  Sterimol/B2: 4.44007  Sterimol/B3: 5.63299
  Sterimol/B4: 7.35635  Sterimol/L: 19.907 
 
 Surface and Volume Properties
  Accessible surface: 734.012  Positive charged surface: 549.692  Negative charged surface: 181.902  Volume: 419.875
  Hydrophobic surface: 626.893  Hydrophilic surface: 107.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.