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KEYORGANICS-ZINC04108370

 MMsINC code: MMs02124013
Type: Ionized
Formula: C17H21N4O2+
SMILES:   O(c1cc(NC(=O)C[NH+]2CCCCC2)ccc1)c1nccnc1
InChI:   InChI=1/C17H20N4O2/c22-16(13-21-9-2-1-3-10-21)20-14-5-4-6-15(11-14)23-17-12-18-7-8-19-17/h4-8,11-12H,1-3,9-10,13H2,(H,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -1.79231  SlogP: 1.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623753  Sterimol/B1: 2.45213  Sterimol/B2: 3.45465  Sterimol/B3: 4.42114
  Sterimol/B4: 8.57719  Sterimol/L: 17.1195 
 
 Surface and Volume Properties
  Accessible surface: 589.507  Positive charged surface: 454.347  Negative charged surface: 135.16  Volume: 313
  Hydrophobic surface: 499.306  Hydrophilic surface: 90.201
 
 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:


MMs02124012
KEYORGANICS-ZINC04108370