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CHEMDIV-ZINC00218568

 MMsINC code: MMs00842625
Type: Ionized
Formula: C17H25N4O2+
SMILES:   o1c2c(nc1N1CCC(CC1)C(=O)NCC[NH+](C)C)cccc2
InChI:   InChI=1/C17H24N4O2/c1-20(2)12-9-18-16(22)13-7-10-21(11-8-13)17-19-14-5-3-4-6-15(14)23-17/h3-6,13H,7-12H2,1-2H3,(H,18,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -2.89897  SlogP: 0.3049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598573  Sterimol/B1: 3.40661  Sterimol/B2: 3.99492  Sterimol/B3: 4.30512
  Sterimol/B4: 4.65769  Sterimol/L: 19.7966 
 
 Surface and Volume Properties
  Accessible surface: 612.073  Positive charged surface: 491.038  Negative charged surface: 121.035  Volume: 322.125
  Hydrophobic surface: 464.886  Hydrophilic surface: 147.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00842624
CHEMDIV-ZINC00218568