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COMGENEX-ZINC06690727

 MMsINC code: MMs01186228
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(CCn1c2c(nc1C(NC(=O)C)Cc1ccccc1)cc(cc2)C(O)=O)C
InChI:   InChI=1/C21H23N3O4/c1-14(25)22-18(12-15-6-4-3-5-7-15)20-23-17-13-16(21(26)27)8-9-19(17)24(20)10-11-28-2/h3-9,13,18H,10-12H2,1-2H3,(H,22,25)(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -3.62531  SlogP: 3.16267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613127  Sterimol/B1: 2.28242  Sterimol/B2: 2.47499  Sterimol/B3: 3.98165
  Sterimol/B4: 11.7559  Sterimol/L: 17.9148 
 
 Surface and Volume Properties
  Accessible surface: 645.046  Positive charged surface: 412.3  Negative charged surface: 232.746  Volume: 367.125
  Hydrophobic surface: 493.904  Hydrophilic surface: 151.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01186229
COMGENEX-ZINC06690727