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IBS-ZINC02100044

 MMsINC code: MMs01784758
Type: Ionized
Formula: C26H22N3O4-
SMILES:   O=C(N\C(=C/c1cc2c3c(n(c2cc1)C)cccc3)\C(=O)NCCC(=O)[O-])c1ccc
cc1
InChI:   InChI=1/C26H23N3O4/c1-29-22-10-6-5-9-19(22)20-15-17(11-12-23(20)29)16-21(26(33)27-14-13-24(30)31)28-25(32)18-7-3-2-4-8-18/h2-12,15-16H,13-14H2,1H3,(H,27,33)(H,28,32)(H,30,31)/p-1/b21-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.479 g/mol  logS: -6.21165  SlogP: 2.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160188  Sterimol/B1: 2.88056  Sterimol/B2: 4.2668  Sterimol/B3: 7.73288
  Sterimol/B4: 7.88063  Sterimol/L: 18.6812 
 
 Surface and Volume Properties
  Accessible surface: 744.263  Positive charged surface: 415.289  Negative charged surface: 320.903  Volume: 420.625
  Hydrophobic surface: 587.958  Hydrophilic surface: 156.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01784757
IBS-ZINC02100044