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ENAMINE-ZINC06939059

 MMsINC code: MMs01714374
Type: Ionized
Formula: C22H30NO2+
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)C[NH+]1CCCCC1
InChI:   InChI=1/C22H29NO2/c1-18-10-6-7-13-21(18)22(19-11-4-2-5-12-19)25-17-20(24)16-23-14-8-3-9-15-23/h2,4-7,10-13,20,22,24H,3,8-9,14-17H2,1H3/p+1/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.487 g/mol  logS: -4.16801  SlogP: 2.62622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113015  Sterimol/B1: 2.25037  Sterimol/B2: 4.85399  Sterimol/B3: 6.37008
  Sterimol/B4: 7.08647  Sterimol/L: 16.4483 
 
 Surface and Volume Properties
  Accessible surface: 650.793  Positive charged surface: 462.748  Negative charged surface: 188.045  Volume: 368.375
  Hydrophobic surface: 605.684  Hydrophilic surface: 45.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01714373
ENAMINE-ZINC06939059