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ENAMINE-ZINC03440672

 MMsINC code: MMs01443889
Type: Neutral
Formula: C25H26N2O
SMILES:   O=C(Nc1ccc(cc1)C)C(NC1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C25H26N2O/c1-18-14-16-21(17-15-18)26-25(28)24(20-9-3-2-4-10-20)27-23-13-7-11-19-8-5-6-12-22(19)23/h2-6,8-10,12,14-17,23-24,27H,7,11,13H2,1H3,(H,26,28)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -6.26449  SlogP: 5.53299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142704  Sterimol/B1: 3.27426  Sterimol/B2: 3.7412  Sterimol/B3: 5.17143
  Sterimol/B4: 8.46064  Sterimol/L: 17.7808 
 
 Surface and Volume Properties
  Accessible surface: 665.481  Positive charged surface: 406.082  Negative charged surface: 259.399  Volume: 383.625
  Hydrophobic surface: 629.405  Hydrophilic surface: 36.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.