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CHEMBRIDGE-ZINC01840821

 MMsINC code: MMs00699074
Type: Ionized
Formula: C17H25N4O2+
SMILES:   O=C1N(N=C(c2c1cccc2)C)CC(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C17H24N4O2/c1-4-20(5-2)11-10-18-16(22)12-21-17(23)15-9-7-6-8-14(15)13(3)19-21/h6-9H,4-5,10-12H2,1-3H3,(H,18,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -2.79331  SlogP: -0.0927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103341  Sterimol/B1: 3.21263  Sterimol/B2: 3.48811  Sterimol/B3: 5.30832
  Sterimol/B4: 6.73242  Sterimol/L: 15.509 
 
 Surface and Volume Properties
  Accessible surface: 606.604  Positive charged surface: 430.572  Negative charged surface: 176.031  Volume: 325.75
  Hydrophobic surface: 452.503  Hydrophilic surface: 154.101
 
 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:


MMs00699073
CHEMBRIDGE-ZINC01840821