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PUBCHEM-ZINC03634133

 MMsINC code: MMs03028723
Type: Neutral
Formula: C23H29NO
SMILES:   O(C(c1ccccc1)c1ccccc1)C1CC2N(C(C1)CC2)C(C)C
InChI:   InChI=1/C23H29NO/c1-17(2)24-20-13-14-21(24)16-22(15-20)25-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20-23H,13-16H2,1-2H3/t20-,21+,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.491 g/mol  logS: -4.92605  SlogP: 5.2919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137108  Sterimol/B1: 3.47308  Sterimol/B2: 3.73172  Sterimol/B3: 4.4552
  Sterimol/B4: 7.81206  Sterimol/L: 15.1538 
 
 Surface and Volume Properties
  Accessible surface: 616.711  Positive charged surface: 399.759  Negative charged surface: 216.952  Volume: 362.125
  Hydrophobic surface: 577.327  Hydrophilic surface: 39.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03028724
PUBCHEM-ZINC03634133