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NANOSIN-ZINC01880837

 MMsINC code: MMs02199502
Type: Neutral
Formula: C21H23N3O4
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)CNC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H23N3O4/c1-21(2,3)17-10-8-15(9-11-17)19(26)22-13-18(25)24-23-12-14-4-6-16(7-5-14)20(27)28/h4-12H,13H2,1-3H3,(H,22,26)(H,24,25)(H,27,28)/b23-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -5.6997  SlogP: 2.5624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108844  Sterimol/B1: 2.37516  Sterimol/B2: 4.51556  Sterimol/B3: 4.87408
  Sterimol/B4: 5.74275  Sterimol/L: 22.6259 
 
 Surface and Volume Properties
  Accessible surface: 698.989  Positive charged surface: 422.166  Negative charged surface: 276.823  Volume: 368.375
  Hydrophobic surface: 416.601  Hydrophilic surface: 282.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02199503
NANOSIN-ZINC01880837