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ENAMINE-ZINC04506344

 MMsINC code: MMs01544039
Type: Neutral
Formula: C22H27N3O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(OC(=O)c2cc(N(C)C)ccc2)C)cc1
InChI:   InChI=1/C22H27N3O4/c1-16(29-22(27)17-5-4-6-20(15-17)24(2)3)21(26)23-18-7-9-19(10-8-18)25-11-13-28-14-12-25/h4-10,15-16H,11-14H2,1-3H3,(H,23,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -4.23655  SlogP: 2.7732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260125  Sterimol/B1: 2.1865  Sterimol/B2: 2.79501  Sterimol/B3: 4.87165
  Sterimol/B4: 7.22955  Sterimol/L: 22.2884 
 
 Surface and Volume Properties
  Accessible surface: 719.945  Positive charged surface: 525.78  Negative charged surface: 194.165  Volume: 387.125
  Hydrophobic surface: 603.588  Hydrophilic surface: 116.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.