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PUBCHEM-ZINC01872358

 MMsINC code: MMs02828711
Type: Ionized
Formula: C19H26N3+
SMILES:   [NH+](CCCNc1cc2c3c(n(c2cc1)CC)cccc3)(C)C
InChI:   InChI=1/C19H25N3/c1-4-22-18-9-6-5-8-16(18)17-14-15(10-11-19(17)22)20-12-7-13-21(2)3/h5-6,8-11,14,20H,4,7,12-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -3.61441  SlogP: 3.0273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227268  Sterimol/B1: 2.42304  Sterimol/B2: 2.4435  Sterimol/B3: 4.01149
  Sterimol/B4: 8.34395  Sterimol/L: 18.6073 
 
 Surface and Volume Properties
  Accessible surface: 601.337  Positive charged surface: 445.743  Negative charged surface: 145.126  Volume: 327.25
  Hydrophobic surface: 501.898  Hydrophilic surface: 99.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02828710
PUBCHEM-ZINC01872358