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PUBCHEM-ZINC03870438

 MMsINC code: MMs03079595
Type: Ionized
Formula: C28H44N4O2+2
SMILES:   O=C1NC2=C(C=C1)C([NH2+]CCCCCCCCCC[NH2+]C1C3=C(NC(=O)C=C3)CCC
1)CCC2
InChI:   InChI=1/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/p+2/t23-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=28.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.686 g/mol  logS: -5.62858  SlogP: 2.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234794  Sterimol/B1: 2.6718  Sterimol/B2: 3.47383  Sterimol/B3: 5.50966
  Sterimol/B4: 5.59616  Sterimol/L: 28.2534 
 
 Surface and Volume Properties
  Accessible surface: 888.432  Positive charged surface: 669.726  Negative charged surface: 218.707  Volume: 502.125
  Hydrophobic surface: 698.819  Hydrophilic surface: 189.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs03079594
PUBCHEM-ZINC03870438