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COMGENEX-ZINC06837783

 MMsINC code: MMs01215981
Type: Neutral
Formula: C21H25N3O6
SMILES:   O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)c2ccc([N+](=O)[O-])cc2)C)C)
c1C)CC
InChI:   InChI=1/C21H25N3O6/c1-7-30-21(27)18-12(2)17(13(3)22(18)5)19(25)14(4)23(6)20(26)15-8-10-16(11-9-15)24(28)29/h8-11,14H,7H2,1-6H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=136.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.446 g/mol  logS: -4.31466  SlogP: 3.42944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244308  Sterimol/B1: 3.5738  Sterimol/B2: 3.6142  Sterimol/B3: 4.34361
  Sterimol/B4: 4.89691  Sterimol/L: 22.0331 
 
 Surface and Volume Properties
  Accessible surface: 669.268  Positive charged surface: 393.848  Negative charged surface: 275.42  Volume: 389
  Hydrophobic surface: 466.811  Hydrophilic surface: 202.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.