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ENAMINE-ZINC02660211

 MMsINC code: MMs01281656
Type: Ionized
Formula: C21H30NO2+
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)C[NH2+]CCCC
InChI:   InChI=1/C21H29NO2/c1-3-4-14-22-15-19(23)16-24-21(18-11-6-5-7-12-18)20-13-9-8-10-17(20)2/h5-13,19,21-23H,3-4,14-16H2,1-2H3/p+1/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.476 g/mol  logS: -4.32711  SlogP: 2.92092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748757  Sterimol/B1: 4.31216  Sterimol/B2: 4.41734  Sterimol/B3: 4.9261
  Sterimol/B4: 7.07576  Sterimol/L: 18.4799 
 
 Surface and Volume Properties
  Accessible surface: 668.648  Positive charged surface: 468.681  Negative charged surface: 199.967  Volume: 362.25
  Hydrophobic surface: 588.793  Hydrophilic surface: 79.855
 
 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:


MMs01281655
ENAMINE-ZINC02660211