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COMGENEX-ZINC06835630

 MMsINC code: MMs01214403
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H28N2O2/c1-3-4-7-13-24-23(26)15-20(17-9-8-10-18(14-17)27-2)21-16-25-22-12-6-5-11-19(21)22/h5-6,8-12,14,16,20,25H,3-4,7,13,15H2,1-2H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.01656  SlogP: 5.0049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942176  Sterimol/B1: 4.22687  Sterimol/B2: 4.39237  Sterimol/B3: 4.74837
  Sterimol/B4: 8.53517  Sterimol/L: 19.1575 
 
 Surface and Volume Properties
  Accessible surface: 693.734  Positive charged surface: 489.243  Negative charged surface: 199.747  Volume: 380
  Hydrophobic surface: 585.416  Hydrophilic surface: 108.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.