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NCID-ZINC05700669

 MMsINC code: MMs02486795
Type: Ionized
Formula: C21H28NO2+
SMILES:   OC(C([NH+]1CCCCC1)CC(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO2/c23-20(17-10-4-1-5-11-17)16-19(22-14-8-3-9-15-22)21(24)18-12-6-2-7-13-18/h1-2,4-7,10-13,19-21,23-24H,3,8-9,14-16H2/p+1/t19-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.46 g/mol  logS: -3.55068  SlogP: 2.4721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216093  Sterimol/B1: 2.18522  Sterimol/B2: 3.00381  Sterimol/B3: 4.95101
  Sterimol/B4: 9.43517  Sterimol/L: 14.2258 
 
 Surface and Volume Properties
  Accessible surface: 581.325  Positive charged surface: 411.568  Negative charged surface: 169.758  Volume: 347.75
  Hydrophobic surface: 517.647  Hydrophilic surface: 63.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02486794
NCID-ZINC05700669