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ENAMINE-ZINC05797609

 MMsINC code: MMs01640086
Type: Neutral
Formula: C21H29N3O4
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)N2CC(CC(C2)C)C)C1=O)CC
InChI:   InChI=1/C21H29N3O4/c1-5-21(16-6-8-17(28-4)9-7-16)19(26)24(20(27)22-21)13-18(25)23-11-14(2)10-15(3)12-23/h6-9,14-15H,5,10-13H2,1-4H3,(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)=67.5502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -3.60602  SlogP: 2.6683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745171  Sterimol/B1: 2.38583  Sterimol/B2: 3.75457  Sterimol/B3: 3.99537
  Sterimol/B4: 9.36608  Sterimol/L: 17.618 
 
 Surface and Volume Properties
  Accessible surface: 654.865  Positive charged surface: 458.41  Negative charged surface: 196.456  Volume: 378.25
  Hydrophobic surface: 491.068  Hydrophilic surface: 163.797
 
 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.