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NCID-ZINC05499575

 MMsINC code: MMs02468462
Type: Neutral
Formula: C20H29NO2
SMILES:   OC1CCC2C3C(CCC12C)c1cc(NCC)c(O)cc1CC3
InChI:   InChI=1/C20H29NO2/c1-3-21-17-11-15-12(10-18(17)22)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)23/h10-11,13-14,16,19,21-23H,3-9H2,1-2H3/t13-,14+,16-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.457 g/mol  logS: -4.34206  SlogP: 4.04097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629262  Sterimol/B1: 2.54903  Sterimol/B2: 3.14219  Sterimol/B3: 3.5996
  Sterimol/B4: 7.80256  Sterimol/L: 15.3187 
 
 Surface and Volume Properties
  Accessible surface: 554.27  Positive charged surface: 426.183  Negative charged surface: 128.087  Volume: 323.5
  Hydrophobic surface: 412.53  Hydrophilic surface: 141.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.