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ENAMINE-ZINC06552590

 MMsINC code: MMs01672400
Type: Neutral
Formula: C21H26N4O4
SMILES:   O1CCCC1CN(C(=O)C1=NN(C)C(=O)C=C1)CC(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C21H26N4O4/c1-14-6-4-8-17(15(14)2)22-19(26)13-25(12-16-7-5-11-29-16)21(28)18-9-10-20(27)24(3)23-18/h4,6,8-10,16H,5,7,11-13H2,1-3H3,(H,22,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -4.24224  SlogP: 1.63374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956133  Sterimol/B1: 2.70801  Sterimol/B2: 4.00474  Sterimol/B3: 4.51711
  Sterimol/B4: 9.48422  Sterimol/L: 16.7149 
 
 Surface and Volume Properties
  Accessible surface: 649.726  Positive charged surface: 445.372  Negative charged surface: 204.354  Volume: 379.875
  Hydrophobic surface: 549.341  Hydrophilic surface: 100.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.