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ENAMINE-ZINC04475972

 MMsINC code: MMs01540139
Type: Neutral
Formula: C22H27N3O4
SMILES:   O=C1N(CC(=O)c2cc(n(C(COC)C)c2C)C)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C22H27N3O4/c1-14-11-18(16(3)25(14)15(2)13-29-5)19(26)12-24-20(27)22(4,23-21(24)28)17-9-7-6-8-10-17/h6-11,15H,12-13H2,1-5H3,(H,23,28)/t15-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -3.66271  SlogP: 3.36924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534497  Sterimol/B1: 2.12142  Sterimol/B2: 3.81521  Sterimol/B3: 4.56794
  Sterimol/B4: 6.68641  Sterimol/L: 20.7524 
 
 Surface and Volume Properties
  Accessible surface: 686.642  Positive charged surface: 441.495  Negative charged surface: 245.146  Volume: 389.875
  Hydrophobic surface: 536.141  Hydrophilic surface: 150.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.