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ENAMINE-ZINC03423445

 MMsINC code: MMs01433144
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(CC(O)CNCCc1ncccc1)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C25H30N2O2/c1-25(2,20-8-4-3-5-9-20)21-11-13-24(14-12-21)29-19-23(28)18-26-17-15-22-10-6-7-16-27-22/h3-14,16,23,26,28H,15,17-19H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -4.87063  SlogP: 3.97947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04586  Sterimol/B1: 3.42537  Sterimol/B2: 3.96164  Sterimol/B3: 5.0589
  Sterimol/B4: 7.03839  Sterimol/L: 21.3512 
 
 Surface and Volume Properties
  Accessible surface: 734.265  Positive charged surface: 496.78  Negative charged surface: 237.485  Volume: 411.25
  Hydrophobic surface: 634.449  Hydrophilic surface: 99.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01433145
ENAMINE-ZINC03423445