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ENAMINE-ZINC06831680

 MMsINC code: MMs01701382
Type: Neutral
Formula: C16H22N4O4
SMILES:   O=Cc1cc([N+](=O)[O-])ccc1N1CCN(CC1)CC(=O)NC(C)C
InChI:   InChI=1/C16H22N4O4/c1-12(2)17-16(22)10-18-5-7-19(8-6-18)15-4-3-14(20(23)24)9-13(15)11-21/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,17,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.376 g/mol  logS: -2.98235  SlogP: 1.0539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0572583  Sterimol/B1: 2.26353  Sterimol/B2: 4.47735  Sterimol/B3: 4.71828
  Sterimol/B4: 5.16876  Sterimol/L: 18.7176 
 
 Surface and Volume Properties
  Accessible surface: 587.669  Positive charged surface: 380.763  Negative charged surface: 206.906  Volume: 313.875
  Hydrophobic surface: 360.457  Hydrophilic surface: 227.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01701383
ENAMINE-ZINC06831680