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IFLAB-ZINC05256295

 MMsINC code: MMs02085953
Type: Neutral
Formula: C24H27N3O3
SMILES:   O(C)c1cc(ccc1OC)C1N(CCn2c1ccc2)C(=O)NCCc1ccccc1
InChI:   InChI=1/C24H27N3O3/c1-29-21-11-10-19(17-22(21)30-2)23-20-9-6-14-26(20)15-16-27(23)24(28)25-13-12-18-7-4-3-5-8-18/h3-11,14,17,23H,12-13,15-16H2,1-2H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -3.60326  SlogP: 4.22447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118051  Sterimol/B1: 2.52537  Sterimol/B2: 2.83608  Sterimol/B3: 5.90724
  Sterimol/B4: 9.97489  Sterimol/L: 17.6337 
 
 Surface and Volume Properties
  Accessible surface: 707.988  Positive charged surface: 488.69  Negative charged surface: 219.299  Volume: 402.625
  Hydrophobic surface: 629.89  Hydrophilic surface: 78.098
 
 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.