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ENAMINE-ZINC00503335

 MMsINC code: MMs01231865
Type: Ionized
Formula: C17H20N5+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)Cc1nc2n(c1)C=CC=N2
InChI:   InChI=1/C17H19N5/c1-2-5-16(6-3-1)21-11-9-20(10-12-21)13-15-14-22-8-4-7-18-17(22)19-15/h1-8,14H,9-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.382 g/mol  logS: -2.93367  SlogP: 1.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778337  Sterimol/B1: 3.54218  Sterimol/B2: 3.64837  Sterimol/B3: 4.12217
  Sterimol/B4: 4.82455  Sterimol/L: 18.1946 
 
 Surface and Volume Properties
  Accessible surface: 554.62  Positive charged surface: 387.184  Negative charged surface: 167.436  Volume: 299.75
  Hydrophobic surface: 444.04  Hydrophilic surface: 110.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01231863
ENAMINE-ZINC00503335