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PUBCHEM-ZINC03738058

 MMsINC code: MMs03065085
Type: Neutral
Formula: C25H24N2O2
SMILES:   O(c1ccc(cc1)C1NCCc2c1[nH]c1c2cc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C25H24N2O2/c1-2-28-20-12-13-23-22(16-20)21-14-15-26-24(25(21)27-23)17-8-10-19(11-9-17)29-18-6-4-3-5-7-18/h3-13,16,24,26-27H,2,14-15H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -5.68027  SlogP: 5.68947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401036  Sterimol/B1: 3.40924  Sterimol/B2: 3.83933  Sterimol/B3: 4.029
  Sterimol/B4: 8.70564  Sterimol/L: 20.2874 
 
 Surface and Volume Properties
  Accessible surface: 690.176  Positive charged surface: 453.598  Negative charged surface: 230.677  Volume: 386
  Hydrophobic surface: 622.314  Hydrophilic surface: 67.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03065086
PUBCHEM-ZINC03738058