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COMGENEX-ZINC06710670

 MMsINC code: MMs01191027
Type: Ionized
Formula: C21H26N3O4-
SMILES:   O1CCCC1Cn1c2c(nc1CCNC(=O)C1CCCC1)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C21H27N3O4/c25-20(14-4-1-2-5-14)22-10-9-19-23-17-12-15(21(26)27)7-8-18(17)24(19)13-16-6-3-11-28-16/h7-8,12,14,16H,1-6,9-11,13H2,(H,22,25)(H,26,27)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -4.00218  SlogP: 1.69407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539481  Sterimol/B1: 2.66715  Sterimol/B2: 4.57135  Sterimol/B3: 4.9251
  Sterimol/B4: 7.37829  Sterimol/L: 18.4469 
 
 Surface and Volume Properties
  Accessible surface: 652.57  Positive charged surface: 453.885  Negative charged surface: 198.684  Volume: 371.5
  Hydrophobic surface: 508.053  Hydrophilic surface: 144.517
 
 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:


MMs01191026
COMGENEX-ZINC06710670