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ENAMINE-ZINC03461424

 MMsINC code: MMs01457339
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C1N(CC(=O)Nc2cc(ccc2)C(=O)C)C(=O)NC1(C)c1ccc(cc1)C
InChI:   InChI=1/C21H21N3O4/c1-13-7-9-16(10-8-13)21(3)19(27)24(20(28)23-21)12-18(26)22-17-6-4-5-15(11-17)14(2)25/h4-11H,12H2,1-3H3,(H,22,26)(H,23,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.91222  SlogP: 2.91482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570822  Sterimol/B1: 2.96167  Sterimol/B2: 4.84247  Sterimol/B3: 5.05634
  Sterimol/B4: 5.31045  Sterimol/L: 18.8104 
 
 Surface and Volume Properties
  Accessible surface: 653.094  Positive charged surface: 375.247  Negative charged surface: 277.847  Volume: 358.5
  Hydrophobic surface: 473.499  Hydrophilic surface: 179.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.