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ENAMINE-ZINC06051704

 MMsINC code: MMs01651558
Type: Neutral
Formula: C20H26N2O4
SMILES:   O(\N=C\1/CC2CCC/1(C)C2(C)C)CCNC(=O)c1ccccc1C(O)=O
InChI:   InChI=1/C20H26N2O4/c1-19(2)13-8-9-20(19,3)16(12-13)22-26-11-10-21-17(23)14-6-4-5-7-15(14)18(24)25/h4-7,13H,8-12H2,1-3H3,(H,21,23)(H,24,25)/b22-16-/t13-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -4.22269  SlogP: 3.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701922  Sterimol/B1: 3.10357  Sterimol/B2: 3.28288  Sterimol/B3: 4.43978
  Sterimol/B4: 7.51574  Sterimol/L: 16.5973 
 
 Surface and Volume Properties
  Accessible surface: 611.023  Positive charged surface: 412.858  Negative charged surface: 198.165  Volume: 349.875
  Hydrophobic surface: 445.057  Hydrophilic surface: 165.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01651559
ENAMINE-ZINC06051704