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ENAMINE-ZINC03326098

 MMsINC code: MMs01373308
Type: Neutral
Formula: C21H22N4O4
SMILES:   O=C1N(C(C(=O)NC(=O)NCC)C)C(=O)NC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H22N4O4/c1-3-22-19(28)23-17(26)14(2)25-18(27)21(24-20(25)29,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14H,3H2,1-2H3,(H,24,29)(H2,22,23,26,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -4.62581  SlogP: 2.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811061  Sterimol/B1: 3.53863  Sterimol/B2: 4.31282  Sterimol/B3: 5.08177
  Sterimol/B4: 6.43831  Sterimol/L: 18.6081 
 
 Surface and Volume Properties
  Accessible surface: 662.259  Positive charged surface: 391.959  Negative charged surface: 270.3  Volume: 366.875
  Hydrophobic surface: 479.155  Hydrophilic surface: 183.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.