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NCID-ZINC01618327

 MMsINC code: MMs02267201
Type: Ionized
Formula: C19H42N4+2
SMILES:   [NH+](C(CC=1CCCC=1CC([NH+](C)C)CN(C)C)CN(C)C)(C)C
InChI:   InChI=1/C19H40N4/c1-20(2)14-18(22(5)6)12-16-10-9-11-17(16)13-19(23(7)8)15-21(3)4/h18-19H,9-15H2,1-8H3/p+2/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.573 g/mol  logS: -0.47696  SlogP: -0.6035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194679  Sterimol/B1: 4.56053  Sterimol/B2: 4.62336  Sterimol/B3: 5.46917
  Sterimol/B4: 6.08619  Sterimol/L: 16.0433 
 
 Surface and Volume Properties
  Accessible surface: 645.355  Positive charged surface: 622.03  Negative charged surface: 23.3253  Volume: 389.875
  Hydrophobic surface: 571.497  Hydrophilic surface: 73.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02267199
NCID-ZINC01618327