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CHEMDIV-ZINC06769811

 MMsINC code: MMs01018682
Type: Ionized
Formula: C18H24N3O3+
SMILES:   O(C)c1ccc(-n2ncc(C(OCC)=O)c2C2CC[NH2+]CC2)cc1
InChI:   InChI=1/C18H23N3O3/c1-3-24-18(22)16-12-20-21(14-4-6-15(23-2)7-5-14)17(16)13-8-10-19-11-9-13/h4-7,12-13,19H,3,8-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -2.65555  SlogP: 1.4984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711363  Sterimol/B1: 2.3324  Sterimol/B2: 2.81347  Sterimol/B3: 4.45346
  Sterimol/B4: 7.94022  Sterimol/L: 18.0325 
 
 Surface and Volume Properties
  Accessible surface: 595.216  Positive charged surface: 469.393  Negative charged surface: 125.824  Volume: 327.625
  Hydrophobic surface: 497.756  Hydrophilic surface: 97.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01018681
CHEMDIV-ZINC06769811