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PUBCHEM-ZINC06201720

 MMsINC code: MMs03609263
Type: Neutral
Formula: C18H22N4O4
SMILES:   O1CCN(\N=C(/CC)\C=2C(=O)NC(=O)N(C=2O)c2ccc(cc2)C)CC1
InChI:   InChI=1/C18H22N4O4/c1-3-14(20-21-8-10-26-11-9-21)15-16(23)19-18(25)22(17(15)24)13-6-4-12(2)5-7-13/h4-7,24H,3,8-11H2,1-2H3,(H,19,23,25)/b20-14-

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Potential Energy
Epot(MMFF94)=90.3638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.398 g/mol  logS: -3.27732  SlogP: 1.91902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236628  Sterimol/B1: 2.29655  Sterimol/B2: 2.4902  Sterimol/B3: 7.00063
  Sterimol/B4: 8.7071  Sterimol/L: 14.1353 
 
 Surface and Volume Properties
  Accessible surface: 588.286  Positive charged surface: 402.277  Negative charged surface: 186.009  Volume: 335.125
  Hydrophobic surface: 434.083  Hydrophilic surface: 154.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.