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PUBCHEM-ZINC06229481

 MMsINC code: MMs03624418
Type: Neutral
Formula: C23H26N2O3
SMILES:   OCC(NC(=O)C1c2c(-c3c1cccc3)cccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H26N2O3/c26-14-20(22(27)24-15-8-2-1-3-9-15)25-23(28)21-18-12-6-4-10-16(18)17-11-5-7-13-19(17)21/h4-7,10-13,15,20-21,26H,1-3,8-9,14H2,(H,24,27)(H,25,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.45699  SlogP: 2.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059641  Sterimol/B1: 3.42279  Sterimol/B2: 3.77643  Sterimol/B3: 4.09085
  Sterimol/B4: 8.08205  Sterimol/L: 18.5079 
 
 Surface and Volume Properties
  Accessible surface: 663.399  Positive charged surface: 437.792  Negative charged surface: 214.742  Volume: 372.125
  Hydrophobic surface: 569.468  Hydrophilic surface: 93.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.