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ENAMINE-ZINC03367466

 MMsINC code: MMs01399497
Type: Neutral
Formula: C25H30N2O2
SMILES:   O(CC(O)CNCC(N(C)C)c1ccccc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H30N2O2/c1-27(2)25(22-11-7-4-8-12-22)18-26-17-23(28)19-29-24-15-13-21(14-16-24)20-9-5-3-6-10-20/h3-16,23,25-26,28H,17-19H2,1-2H3/t23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.09183  SlogP: 4.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297024  Sterimol/B1: 2.27483  Sterimol/B2: 3.93959  Sterimol/B3: 5.67814
  Sterimol/B4: 5.76265  Sterimol/L: 23.1016 
 
 Surface and Volume Properties
  Accessible surface: 728.734  Positive charged surface: 464.274  Negative charged surface: 254.269  Volume: 410.625
  Hydrophobic surface: 676.607  Hydrophilic surface: 52.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01399498
ENAMINE-ZINC03367466