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PUBCHEM-ZINC06208956

 MMsINC code: MMs03616155
Type: Neutral
Formula: C19H26N6O3+2
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CC[NH+](CC3)C)N(C1=2)CC(O)c1ccccc1)C
InChI:   InChI=1/C19H24N6O3/c1-22-8-10-24(11-9-22)18-20-16-15(17(27)21-19(28)23(16)2)25(18)12-14(26)13-6-4-3-5-7-13/h3-7,14,26H,8-12H2,1-2H3,(H,21,27,28)/p+2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=62.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.456 g/mol  logS: -2.3361  SlogP: -2.0318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542054  Sterimol/B1: 3.05761  Sterimol/B2: 3.22518  Sterimol/B3: 3.35404
  Sterimol/B4: 11.2259  Sterimol/L: 14.4549 
 
 Surface and Volume Properties
  Accessible surface: 626.754  Positive charged surface: 476.206  Negative charged surface: 150.548  Volume: 365.875
  Hydrophobic surface: 427.461  Hydrophilic surface: 199.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules: no related molecules available.