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COMGENEX-ZINC06773881

 MMsINC code: MMs01205853
Type: Neutral
Formula: C17H21N2O3-
SMILES:   O(C)c1ccc(-n2nc(CCC)c(C(=O)[O-])c2CCC)cc1
InChI:   InChI=1/C17H22N2O3/c1-4-6-14-16(17(20)21)15(7-5-2)19(18-14)12-8-10-13(22-3)11-9-12/h8-11H,4-7H2,1-3H3,(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=58.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -3.87978  SlogP: 2.14934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691988  Sterimol/B1: 3.0262  Sterimol/B2: 3.06224  Sterimol/B3: 4.34107
  Sterimol/B4: 8.16175  Sterimol/L: 16.2376 
 
 Surface and Volume Properties
  Accessible surface: 572.233  Positive charged surface: 387.52  Negative charged surface: 184.714  Volume: 305.625
  Hydrophobic surface: 436.113  Hydrophilic surface: 136.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01205854
COMGENEX-ZINC06773881