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COMGENEX-ZINC06696958

 MMsINC code: MMs01188892
Type: Neutral
Formula: C19H25N3O4
SMILES:   O1CCCC1Cn1c2c(nc1C(NC(=O)CCC)C)cc(cc2)C(O)=O
InChI:   InChI=1/C19H25N3O4/c1-3-5-17(23)20-12(2)18-21-15-10-13(19(24)25)7-8-16(15)22(18)11-14-6-4-9-26-14/h7-8,10,12,14H,3-6,9,11H2,1-2H3,(H,20,23)(H,24,25)/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -3.39252  SlogP: 3.2527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123164  Sterimol/B1: 2.51661  Sterimol/B2: 3.41671  Sterimol/B3: 6.22654
  Sterimol/B4: 8.78351  Sterimol/L: 17.7665 
 
 Surface and Volume Properties
  Accessible surface: 627.538  Positive charged surface: 439.368  Negative charged surface: 188.169  Volume: 349.75
  Hydrophobic surface: 440.907  Hydrophilic surface: 186.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01188893
COMGENEX-ZINC06696958