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IFLAB-ZINC05256220

 MMsINC code: MMs02085899
Type: Neutral
Formula: C24H27N3O3
SMILES:   O(CC)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C24H27N3O3/c1-3-29-20-11-7-18(8-12-20)23-22-6-5-15-26(22)16-17-27(23)24(28)25-19-9-13-21(14-10-19)30-4-2/h5-15,23H,3-4,16-17H2,1-2H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.25217  SlogP: 5.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682013  Sterimol/B1: 2.44531  Sterimol/B2: 3.43748  Sterimol/B3: 4.80983
  Sterimol/B4: 12.0052  Sterimol/L: 19.5781 
 
 Surface and Volume Properties
  Accessible surface: 714.042  Positive charged surface: 475.134  Negative charged surface: 238.908  Volume: 402
  Hydrophobic surface: 602.727  Hydrophilic surface: 111.315
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.