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IBS-ZINC02201347

 MMsINC code: MMs01800697
Type: Ionized
Formula: C18H25N2O2+
SMILES:   OCCNC(C([NH2+]CCO)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H24N2O2/c21-13-11-19-17(15-7-3-1-4-8-15)18(20-12-14-22)16-9-5-2-6-10-16/h1-10,17-22H,11-14H2/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.41 g/mol  logS: -2.23075  SlogP: 0.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.498407  Sterimol/B1: 3.58174  Sterimol/B2: 5.83086  Sterimol/B3: 5.91206
  Sterimol/B4: 6.49013  Sterimol/L: 13.9575 
 
 Surface and Volume Properties
  Accessible surface: 577.771  Positive charged surface: 425.155  Negative charged surface: 152.616  Volume: 320.25
  Hydrophobic surface: 483.172  Hydrophilic surface: 94.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs01800696
IBS-ZINC02201347