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PUBCHEM-ZINC02005363

 MMsINC code: MMs02845748
Type: Neutral
Formula: C23H31NO
SMILES:   O(C(C)(c1cc2CCCCCc2cc1)c1ccccc1)CCN(C)C
InChI:   InChI=1/C23H31NO/c1-23(25-17-16-24(2)3,21-12-8-5-9-13-21)22-15-14-19-10-6-4-7-11-20(19)18-22/h5,8-9,12-15,18H,4,6-7,10-11,16-17H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.507 g/mol  logS: -5.88554  SlogP: 5.10864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136691  Sterimol/B1: 1.969  Sterimol/B2: 5.92047  Sterimol/B3: 6.42302
  Sterimol/B4: 7.18646  Sterimol/L: 13.9841 
 
 Surface and Volume Properties
  Accessible surface: 624.866  Positive charged surface: 471.974  Negative charged surface: 152.892  Volume: 370.125
  Hydrophobic surface: 610.902  Hydrophilic surface: 13.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs02845749
PUBCHEM-ZINC02005363