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NCID-ZINC05493388

 MMsINC code: MMs02466822
Type: Neutral
Formula: C22H27NO
SMILES:   OC1C2CCCC1C(NC2c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H27NO/c1-14-6-10-16(11-7-14)20-18-4-3-5-19(22(18)24)21(23-20)17-12-8-15(2)9-13-17/h6-13,18-24H,3-5H2,1-2H3/t18-,19+,20+,21-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.464 g/mol  logS: -5.00768  SlogP: 4.65724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135335  Sterimol/B1: 2.52364  Sterimol/B2: 3.96355  Sterimol/B3: 4.13218
  Sterimol/B4: 8.31931  Sterimol/L: 16.3162 
 
 Surface and Volume Properties
  Accessible surface: 575.84  Positive charged surface: 384.191  Negative charged surface: 191.649  Volume: 337.625
  Hydrophobic surface: 521.327  Hydrophilic surface: 54.513
 
 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


MMs02466823
NCID-ZINC05493388