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PUBCHEM-ZINC02016154

 MMsINC code: MMs02852265
Type: Ionized
Formula: C14H24N3O2+
SMILES:   O(CCC)c1cc(ccc1OCCC)CNC(=[NH2+])N
InChI:   InChI=1/C14H23N3O2/c1-3-7-18-12-6-5-11(10-17-14(15)16)9-13(12)19-8-4-2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H4,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.7567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.365 g/mol  logS: -2.81331  SlogP: 0.694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665404  Sterimol/B1: 2.18231  Sterimol/B2: 3.5189  Sterimol/B3: 3.5268
  Sterimol/B4: 10.5478  Sterimol/L: 16.1847 
 
 Surface and Volume Properties
  Accessible surface: 588  Positive charged surface: 467.674  Negative charged surface: 120.326  Volume: 280.25
  Hydrophobic surface: 387.18  Hydrophilic surface: 200.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs02852264
PUBCHEM-ZINC02016154