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COMGENEX-ZINC06690785

 MMsINC code: MMs01186320
Type: Ionized
Formula: C18H22N3O4-
SMILES:   O(CCn1c2c(nc1C(NC(=O)C1CCC1)C)cc(cc2)C(=O)[O-])C
InChI:   InChI=1/C18H23N3O4/c1-11(19-17(22)12-4-3-5-12)16-20-14-10-13(18(23)24)6-7-15(14)21(16)8-9-25-2/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,22)(H,23,24)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.391 g/mol  logS: -3.20032  SlogP: 1.3854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124103  Sterimol/B1: 2.01447  Sterimol/B2: 6.63612  Sterimol/B3: 6.84178
  Sterimol/B4: 7.33024  Sterimol/L: 16.6721 
 
 Surface and Volume Properties
  Accessible surface: 627.215  Positive charged surface: 279.502  Negative charged surface: 179.264  Volume: 333.5
  Hydrophobic surface: 459.92  Hydrophilic surface: 167.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01186319
COMGENEX-ZINC06690785