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PUBCHEM-ZINC05933756

 MMsINC code: MMs03451651
Type: Ionized
Formula: C19H22N5O+
SMILES:   O=C1Nc2c(nccc2C[NH+]2CCCC2)N(c2ncccc12)C1CC1
InChI:   InChI=1/C19H21N5O/c25-19-15-4-3-8-20-17(15)24(14-5-6-14)18-16(22-19)13(7-9-21-18)12-23-10-1-2-11-23/h3-4,7-9,14H,1-2,5-6,10-12H2,(H,22,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.419 g/mol  logS: -2.5187  SlogP: 1.7879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102162  Sterimol/B1: 2.5248  Sterimol/B2: 3.17737  Sterimol/B3: 4.6524
  Sterimol/B4: 9.23784  Sterimol/L: 14.6493 
 
 Surface and Volume Properties
  Accessible surface: 578.001  Positive charged surface: 438.211  Negative charged surface: 139.79  Volume: 329.75
  Hydrophobic surface: 460.093  Hydrophilic surface: 117.908
 
 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:


MMs03451650
PUBCHEM-ZINC05933756