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ENAMINE-ZINC05797797

 MMsINC code: MMs01640159
Type: Neutral
Formula: C21H29N3O4
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)N2C(CCCC2C)C)C1=O)CC
InChI:   InChI=1/C21H29N3O4/c1-5-21(16-9-11-17(28-4)12-10-16)19(26)23(20(27)22-21)13-18(25)24-14(2)7-6-8-15(24)3/h9-12,14-15H,5-8,13H2,1-4H3,(H,22,27)/t14-,15+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -3.8569  SlogP: 2.9533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670208  Sterimol/B1: 2.3326  Sterimol/B2: 3.3198  Sterimol/B3: 4.3185
  Sterimol/B4: 9.54938  Sterimol/L: 16.8707 
 
 Surface and Volume Properties
  Accessible surface: 633.694  Positive charged surface: 443.572  Negative charged surface: 190.122  Volume: 372.125
  Hydrophobic surface: 488.65  Hydrophilic surface: 145.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.