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CHEMBRIDGE-ZINC04988479

 MMsINC code: MMs00820730
Type: Neutral
Formula: C25H29NO
SMILES:   O(C)c1cc(C)c(cc1C)CN(Cc1ccccc1)CCc1ccccc1
InChI:   InChI=1/C25H29NO/c1-20-17-25(27-3)21(2)16-24(20)19-26(18-23-12-8-5-9-13-23)15-14-22-10-6-4-7-11-22/h4-13,16-17H,14-15,18-19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.513 g/mol  logS: -5.53837  SlogP: 6.08971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489016  Sterimol/B1: 3.35774  Sterimol/B2: 3.47393  Sterimol/B3: 4.94569
  Sterimol/B4: 7.25919  Sterimol/L: 17.8419 
 
 Surface and Volume Properties
  Accessible surface: 649.915  Positive charged surface: 421.943  Negative charged surface: 227.972  Volume: 391.125
  Hydrophobic surface: 630.326  Hydrophilic surface: 19.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00820731
CHEMBRIDGE-ZINC04988479