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PUBCHEM-ZINC06268586

 MMsINC code: MMs03649400
Type: Ionized
Formula: C19H27N4+
SMILES:   [NH+]1(CCNCC1)C(c1ncccc1C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H26N4/c1-15-5-4-10-21-18(15)19(23-13-11-20-12-14-23)16-6-8-17(9-7-16)22(2)3/h4-10,19-20H,11-14H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.453 g/mol  logS: -1.89828  SlogP: 1.12902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185368  Sterimol/B1: 2.25293  Sterimol/B2: 3.40858  Sterimol/B3: 6.15436
  Sterimol/B4: 8.79168  Sterimol/L: 14.6627 
 
 Surface and Volume Properties
  Accessible surface: 580.206  Positive charged surface: 481.499  Negative charged surface: 98.7071  Volume: 338.75
  Hydrophobic surface: 539.228  Hydrophilic surface: 40.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03649399
PUBCHEM-ZINC06268586