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PUBCHEM-ZINC05762123

 MMsINC code: MMs03375458
Type: Ionized
Formula: C19H40N4O+2
SMILES:   O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)NC1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C19H38N4O/c1-16(2)9-13(10-17(3,4)22-16)20-15(24)21-14-11-18(5,6)23-19(7,8)12-14/h13-14,22-23H,9-12H2,1-8H3,(H2,20,21,24)/p+2

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Potential Energy
Epot(MMFF94)=26.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.556 g/mol  logS: -2.81187  SlogP: 0.8516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100415  Sterimol/B1: 2.72776  Sterimol/B2: 3.9129  Sterimol/B3: 4.51782
  Sterimol/B4: 6.84939  Sterimol/L: 16.6836 
 
 Surface and Volume Properties
  Accessible surface: 645.464  Positive charged surface: 497.064  Negative charged surface: 148.4  Volume: 379.125
  Hydrophobic surface: 443.318  Hydrophilic surface: 202.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03375457
PUBCHEM-ZINC05762123