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PUBCHEM-ZINC03726919

 MMsINC code: MMs03058873
Type: Ionized
Formula: C20H28N3+
SMILES:   [NH+]1(CCNCC1)C(c1ccc(cc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H27N3/c1-16-4-6-17(7-5-16)20(23-14-12-21-13-15-23)18-8-10-19(11-9-18)22(2)3/h4-11,20-21H,12-15H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.465 g/mol  logS: -3.31695  SlogP: 1.73402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149237  Sterimol/B1: 2.18474  Sterimol/B2: 3.25123  Sterimol/B3: 4.53093
  Sterimol/B4: 11.4135  Sterimol/L: 14.6852 
 
 Surface and Volume Properties
  Accessible surface: 605.703  Positive charged surface: 485.284  Negative charged surface: 120.418  Volume: 345
  Hydrophobic surface: 562.94  Hydrophilic surface: 42.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03058872
PUBCHEM-ZINC03726919