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COMGENEX-ZINC06696909

 MMsINC code: MMs01188806
Type: Neutral
Formula: C19H21N3O4
SMILES:   o1cccc1Cn1c2c(nc1CCNC(=O)CCC)cc(cc2)C(O)=O
InChI:   InChI=1/C19H21N3O4/c1-2-4-18(23)20-9-8-17-21-15-11-13(19(24)25)6-7-16(15)22(17)12-14-5-3-10-26-14/h3,5-7,10-11H,2,4,8-9,12H2,1H3,(H,20,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -3.95123  SlogP: 3.10097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063146  Sterimol/B1: 2.76384  Sterimol/B2: 4.04526  Sterimol/B3: 4.49843
  Sterimol/B4: 6.63118  Sterimol/L: 19.3854 
 
 Surface and Volume Properties
  Accessible surface: 620.431  Positive charged surface: 388.131  Negative charged surface: 232.299  Volume: 338.125
  Hydrophobic surface: 426.26  Hydrophilic surface: 194.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01188807
COMGENEX-ZINC06696909