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NCID-ZINC05389795

 MMsINC code: MMs02458027
Type: Ionized
Formula: C19H27N4O+
SMILES:   Oc1ccc(N=Nc2ccc(N(C)C)cc2)cc1C[NH+](CC)CC
InChI:   InChI=1/C19H26N4O/c1-5-23(6-2)14-15-13-17(9-12-19(15)24)21-20-16-7-10-18(11-8-16)22(3)4/h7-13,24H,5-6,14H2,1-4H3/p+1/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -3.34462  SlogP: 3.5647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499022  Sterimol/B1: 2.29166  Sterimol/B2: 2.37643  Sterimol/B3: 5.32892
  Sterimol/B4: 6.10174  Sterimol/L: 19.6723 
 
 Surface and Volume Properties
  Accessible surface: 652.07  Positive charged surface: 483.243  Negative charged surface: 168.827  Volume: 348.75
  Hydrophobic surface: 570.289  Hydrophilic surface: 81.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02458026
NCID-ZINC05389795