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CHEMDIV-ZINC03657810

 MMsINC code: MMs00915379
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(C)c1ccc(cc1)C1N(C)C(=O)c2c(cccc2)C1C(=O)NCCN(C)C
InChI:   InChI=1/C22H27N3O3/c1-24(2)14-13-23-21(26)19-17-7-5-6-8-18(17)22(27)25(3)20(19)15-9-11-16(28-4)12-10-15/h5-12,19-20H,13-14H2,1-4H3,(H,23,26)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -3.37219  SlogP: 2.379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128455  Sterimol/B1: 2.51656  Sterimol/B2: 5.41864  Sterimol/B3: 6.57392
  Sterimol/B4: 8.15663  Sterimol/L: 14.4105 
 
 Surface and Volume Properties
  Accessible surface: 646.962  Positive charged surface: 488.036  Negative charged surface: 158.926  Volume: 375.25
  Hydrophobic surface: 583.171  Hydrophilic surface: 63.791
 
 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


MMs00915380
CHEMDIV-ZINC03657810