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PUBCHEM-ZINC02018097

 MMsINC code: MMs02853769
Type: Neutral
Formula: C21H25NO
SMILES:   O(CCN(C)C)C12CCCC(c3c1cccc3)c1c2cccc1
InChI:   InChI=1/C21H25NO/c1-22(2)14-15-23-21-13-7-10-16(17-8-3-5-11-19(17)21)18-9-4-6-12-20(18)21/h3-6,8-9,11-12,16H,7,10,13-15H2,1-2H3/t16-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.57991  SlogP: 4.4491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189754  Sterimol/B1: 3.10374  Sterimol/B2: 5.04242  Sterimol/B3: 5.40898
  Sterimol/B4: 6.52159  Sterimol/L: 12.9552 
 
 Surface and Volume Properties
  Accessible surface: 537.117  Positive charged surface: 397.801  Negative charged surface: 139.316  Volume: 322.125
  Hydrophobic surface: 533.396  Hydrophilic surface: 3.721
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02853770
PUBCHEM-ZINC02018097