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PUBCHEM-ZINC05161434

 MMsINC code: MMs03216885
Type: Ionized
Formula: C19H27N4O+
SMILES:   Oc1cc2c3c(n(c2cc1)C)c(cnc3NCC(C[NH+](C)C)C)C
InChI:   InChI=1/C19H26N4O/c1-12(11-22(3)4)9-20-19-17-15-8-14(24)6-7-16(15)23(5)18(17)13(2)10-21-19/h6-8,10,12,24H,9,11H2,1-5H3,(H,20,21)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -2.34061  SlogP: 2.29222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753205  Sterimol/B1: 2.46793  Sterimol/B2: 4.28904  Sterimol/B3: 4.35168
  Sterimol/B4: 10.1907  Sterimol/L: 15.8119 
 
 Surface and Volume Properties
  Accessible surface: 614.643  Positive charged surface: 464.525  Negative charged surface: 138.168  Volume: 343.125
  Hydrophobic surface: 477.911  Hydrophilic surface: 136.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03216884
PUBCHEM-ZINC05161434