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CHEMBRIDGE-ZINC04990147

 MMsINC code: MMs00822449
Type: Neutral
Formula: C14H21N3O4
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)CN1CCN(CC1)CC
InChI:   InChI=1/C14H21N3O4/c1-3-15-4-6-16(7-5-15)10-11-8-12(17(19)20)14(18)13(9-11)21-2/h8-9,18H,3-7,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -2.10893  SlogP: 1.7129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112994  Sterimol/B1: 2.32405  Sterimol/B2: 4.61693  Sterimol/B3: 4.9822
  Sterimol/B4: 5.8473  Sterimol/L: 14.4971 
 
 Surface and Volume Properties
  Accessible surface: 532.281  Positive charged surface: 394.66  Negative charged surface: 137.621  Volume: 280
  Hydrophobic surface: 375.898  Hydrophilic surface: 156.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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


MMs00822450
CHEMBRIDGE-ZINC04990147