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PUBCHEM-ZINC03728908

 MMsINC code: MMs03060022
Type: Ionized
Formula: C19H27N4+
SMILES:   [NH+]1(CC(CCC1)c1nn(c2NCCc12)-c1cccc(C)c1C)C
InChI:   InChI=1/C19H26N4/c1-13-6-4-8-17(14(13)2)23-19-16(9-10-20-19)18(21-23)15-7-5-11-22(3)12-15/h4,6,8,15,20H,5,7,9-12H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.453 g/mol  logS: -2.95316  SlogP: 1.84921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101627  Sterimol/B1: 2.16337  Sterimol/B2: 3.42021  Sterimol/B3: 4.69727
  Sterimol/B4: 9.72625  Sterimol/L: 14.5979 
 
 Surface and Volume Properties
  Accessible surface: 581.546  Positive charged surface: 454.684  Negative charged surface: 126.862  Volume: 330.5
  Hydrophobic surface: 505.1  Hydrophilic surface: 76.446
 
 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:


MMs03060021
PUBCHEM-ZINC03728908