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PUBCHEM-ZINC05794633

 MMsINC code: MMs03389247
Type: Neutral
Formula: C20H24N5O2+
SMILES:   O=C1N(C(C=C)C)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccc(cc1)CC)C
InChI:   InChI=1/C20H23N5O2/c1-5-13(3)25-18(26)16-17(22(4)20(25)27)21-19-23(11-12-24(16)19)15-9-7-14(6-2)8-10-15/h5,7-10,13H,1,6,11-12H2,2-4H3/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=71.3161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -4.97837  SlogP: 2.86917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407402  Sterimol/B1: 3.24807  Sterimol/B2: 3.95748  Sterimol/B3: 4.8494
  Sterimol/B4: 6.00302  Sterimol/L: 18.6213 
 
 Surface and Volume Properties
  Accessible surface: 637.178  Positive charged surface: 451.96  Negative charged surface: 185.218  Volume: 355.25
  Hydrophobic surface: 454.495  Hydrophilic surface: 182.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.