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ENAMINE-ZINC03375211

 MMsINC code: MMs01403906
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(CCC)c1ccccc1N1C(=O)C(NNC(=O)c2ccc(cc2)C)CC1=O
InChI:   InChI=1/C21H23N3O4/c1-3-12-28-18-7-5-4-6-17(18)24-19(25)13-16(21(24)27)22-23-20(26)15-10-8-14(2)9-11-15/h4-11,16,22H,3,12-13H2,1-2H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.59009  SlogP: 2.35032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16326  Sterimol/B1: 2.18507  Sterimol/B2: 3.87444  Sterimol/B3: 5.86797
  Sterimol/B4: 8.02342  Sterimol/L: 14.0371 
 
 Surface and Volume Properties
  Accessible surface: 592.712  Positive charged surface: 340.216  Negative charged surface: 252.497  Volume: 363.25
  Hydrophobic surface: 448.859  Hydrophilic surface: 143.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.