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COMGENEX-ZINC06835615

 MMsINC code: MMs01214395
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1c2c(OC1)cccc2C(CC(=O)NCCCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H28N2O3/c1-2-3-4-7-13-25-23(27)14-19(18-10-8-12-22-24(18)29-16-28-22)20-15-26-21-11-6-5-9-17(20)21/h5-6,8-12,15,19,26H,2-4,7,13-14,16H2,1H3,(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.4365  SlogP: 5.1151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926951  Sterimol/B1: 3.97364  Sterimol/B2: 4.70869  Sterimol/B3: 4.7216
  Sterimol/B4: 7.41923  Sterimol/L: 20.3832 
 
 Surface and Volume Properties
  Accessible surface: 719.508  Positive charged surface: 504.111  Negative charged surface: 210.939  Volume: 393.5
  Hydrophobic surface: 576.602  Hydrophilic surface: 142.906
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.