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CHEMBRIDGE-ZINC04643037

 MMsINC code: MMs00773964
Type: Ionized
Formula: C20H29N2O+
SMILES:   OC(C([NH2+]Cc1ccc(N(CC)CC)cc1)C)c1ccccc1
InChI:   InChI=1/C20H28N2O/c1-4-22(5-2)19-13-11-17(12-14-19)15-21-16(3)20(23)18-9-7-6-8-10-18/h6-14,16,20-21,23H,4-5,15H2,1-3H3/p+1/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.465 g/mol  logS: -3.57539  SlogP: 3.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584424  Sterimol/B1: 2.31986  Sterimol/B2: 3.09128  Sterimol/B3: 4.43122
  Sterimol/B4: 6.70012  Sterimol/L: 19.0188 
 
 Surface and Volume Properties
  Accessible surface: 630.025  Positive charged surface: 439.008  Negative charged surface: 191.017  Volume: 349.625
  Hydrophobic surface: 512.964  Hydrophilic surface: 117.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00773963
CHEMBRIDGE-ZINC04643037