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ENAMINE-ZINC06638084

 MMsINC code: MMs01688299
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(CC(=O)NC1CCCCC1C)c1ccccc1C(=O)NCc1ccccc1
InChI:   InChI=1/C23H28N2O3/c1-17-9-5-7-13-20(17)25-22(26)16-28-21-14-8-6-12-19(21)23(27)24-15-18-10-3-2-4-11-18/h2-4,6,8,10-12,14,17,20H,5,7,9,13,15-16H2,1H3,(H,24,27)(H,25,26)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.19477  SlogP: 3.9567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465715  Sterimol/B1: 2.16065  Sterimol/B2: 5.16205  Sterimol/B3: 5.64239
  Sterimol/B4: 6.27625  Sterimol/L: 20.4286 
 
 Surface and Volume Properties
  Accessible surface: 705.057  Positive charged surface: 468.79  Negative charged surface: 236.266  Volume: 384.125
  Hydrophobic surface: 607.797  Hydrophilic surface: 97.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.