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ENAMINE-ZINC05797908

 MMsINC code: MMs01640241
Type: Neutral
Formula: C21H28N4O5
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)NC(=O)NC2CCCCC2)C1=O)CC
InChI:   InChI=1/C21H28N4O5/c1-3-21(14-9-11-16(30-2)12-10-14)18(27)25(20(29)24-21)13-17(26)23-19(28)22-15-7-5-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,24,29)(H2,22,23,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -4.25399  SlogP: 2.3223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472012  Sterimol/B1: 2.38885  Sterimol/B2: 3.2471  Sterimol/B3: 5.20851
  Sterimol/B4: 6.2972  Sterimol/L: 22.506 
 
 Surface and Volume Properties
  Accessible surface: 695.072  Positive charged surface: 491.617  Negative charged surface: 203.454  Volume: 390.25
  Hydrophobic surface: 501.802  Hydrophilic surface: 193.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.