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PUBCHEM-ZINC05769807

 MMsINC code: MMs03381336
Type: Neutral
Formula: C21H25NO
SMILES:   Oc1ccccc1C1NC2C(CCCC2)C(C1)c1ccccc1
InChI:   InChI=1/C21H25NO/c23-21-13-7-5-11-17(21)20-14-18(15-8-2-1-3-9-15)16-10-4-6-12-19(16)22-20/h1-3,5,7-9,11,13,16,18-20,22-23H,4,6,10,12,14H2/t16-,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.16367  SlogP: 4.8647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23966  Sterimol/B1: 3.60356  Sterimol/B2: 4.13886  Sterimol/B3: 4.36626
  Sterimol/B4: 6.98611  Sterimol/L: 14.0312 
 
 Surface and Volume Properties
  Accessible surface: 529.001  Positive charged surface: 344.34  Negative charged surface: 184.662  Volume: 319.625
  Hydrophobic surface: 486.939  Hydrophilic surface: 42.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03381337
PUBCHEM-ZINC05769807