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COMGENEX-ZINC04515534

 MMsINC code: MMs01144342
Type: Neutral
Formula: C18H20N4O6
SMILES:   O1CCCC1CN(C(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)Nc1noc(c1)C
InChI:   InChI=1/C18H20N4O6/c1-12-8-16(20-28-12)19-17(23)11-21(10-15-6-3-7-27-15)18(24)13-4-2-5-14(9-13)22(25)26/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3,(H,19,20,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=124.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.38 g/mol  logS: -4.1777  SlogP: 2.15112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11129  Sterimol/B1: 2.84828  Sterimol/B2: 3.39116  Sterimol/B3: 4.84914
  Sterimol/B4: 11.0816  Sterimol/L: 14.9901 
 
 Surface and Volume Properties
  Accessible surface: 629.503  Positive charged surface: 354.348  Negative charged surface: 275.155  Volume: 341.375
  Hydrophobic surface: 445.294  Hydrophilic surface: 184.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.