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PUBCHEM-ZINC03739631

 MMsINC code: MMs03065909
Type: Neutral
Formula: C25H26N2O
SMILES:   O(c1ccccc1-c1[nH]c2c(cc(cc2)C)c1CCCCN)c1ccccc1
InChI:   InChI=1/C25H26N2O/c1-18-14-15-23-22(17-18)20(11-7-8-16-26)25(27-23)21-12-5-6-13-24(21)28-19-9-3-2-4-10-19/h2-6,9-10,12-15,17,27H,7-8,11,16,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -6.45652  SlogP: 6.21699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291362  Sterimol/B1: 3.16025  Sterimol/B2: 3.61342  Sterimol/B3: 7.83446
  Sterimol/B4: 9.79663  Sterimol/L: 15.7055 
 
 Surface and Volume Properties
  Accessible surface: 688.85  Positive charged surface: 445.561  Negative charged surface: 238.997  Volume: 389.125
  Hydrophobic surface: 599.245  Hydrophilic surface: 89.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03065910
PUBCHEM-ZINC03739631