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PUBCHEM-ZINC00719480

 MMsINC code: MMs02732880
Type: Neutral
Formula: C19H25N6O3+
SMILES:   O=C1NC(=NC=2NC(C)C(N(C1=2)C(=O)c1ccc[n+](c1)C)C)NC(=O)C(C)C
InChI:   InChI=1/C19H24N6O3/c1-10(2)16(26)22-19-21-15-14(17(27)23-19)25(12(4)11(3)20-15)18(28)13-7-6-8-24(5)9-13/h6-12H,1-5H3,(H2-,20,21,22,23,26,27)/p+1/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=185.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -2.7425  SlogP: 0.1198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541883  Sterimol/B1: 2.16111  Sterimol/B2: 3.11963  Sterimol/B3: 5.92941
  Sterimol/B4: 6.22734  Sterimol/L: 19.1082 
 
 Surface and Volume Properties
  Accessible surface: 638.55  Positive charged surface: 486.132  Negative charged surface: 152.417  Volume: 360.875
  Hydrophobic surface: 356.916  Hydrophilic surface: 281.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.