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CHEMDIV-ZINC02498089

 MMsINC code: MMs00881928
Type: Ionized
Formula: C14H24N3O3+
SMILES:   o1nc(cc1CC(C)C)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C14H23N3O3/c1-11(2)9-12-10-13(16-20-12)14(18)15-3-4-17-5-7-19-8-6-17/h10-11H,3-9H2,1-2H3,(H,15,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -2.04086  SlogP: -0.48203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329398  Sterimol/B1: 3.17388  Sterimol/B2: 3.30444  Sterimol/B3: 3.63494
  Sterimol/B4: 4.29321  Sterimol/L: 18.5001 
 
 Surface and Volume Properties
  Accessible surface: 564.965  Positive charged surface: 436.613  Negative charged surface: 128.352  Volume: 287.125
  Hydrophobic surface: 409.526  Hydrophilic surface: 155.439
 
 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:


MMs00881927
CHEMDIV-ZINC02498089