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CHEMDIV-ZINC06785807

 MMsINC code: MMs01023479
Type: Ionized
Formula: C21H29N4O+
SMILES:   O=C(Nc1ccc(cc1)CC)NCC[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C21H28N4O/c1-2-18-8-10-19(11-9-18)23-21(26)22-12-13-24-14-16-25(17-15-24)20-6-4-3-5-7-20/h3-11H,2,12-17H2,1H3,(H2,22,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -4.16142  SlogP: 1.77557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200907  Sterimol/B1: 2.37679  Sterimol/B2: 2.52786  Sterimol/B3: 4.42954
  Sterimol/B4: 6.30206  Sterimol/L: 22.7656 
 
 Surface and Volume Properties
  Accessible surface: 688.327  Positive charged surface: 494.719  Negative charged surface: 193.608  Volume: 378
  Hydrophobic surface: 567.539  Hydrophilic surface: 120.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01023478
CHEMDIV-ZINC06785807