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NCID-ZINC04742956

 MMsINC code: MMs02399300
Type: Neutral
Formula: C20H25NO2
SMILES:   OC(C(O)C(N1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO2/c22-19(17-12-6-2-7-13-17)20(23)18(16-10-4-1-5-11-16)21-14-8-3-9-15-21/h1-2,4-7,10-13,18-20,22-23H,3,8-9,14-15H2/t18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -3.3733  SlogP: 3.4991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174405  Sterimol/B1: 2.27791  Sterimol/B2: 3.49353  Sterimol/B3: 4.25371
  Sterimol/B4: 9.28176  Sterimol/L: 13.7002 
 
 Surface and Volume Properties
  Accessible surface: 548.218  Positive charged surface: 357.899  Negative charged surface: 190.319  Volume: 319.25
  Hydrophobic surface: 519.281  Hydrophilic surface: 28.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02399301
NCID-ZINC04742956