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IFLAB-ZINC05256335

 MMsINC code: MMs02085983
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(C)c1ccc(OC)cc1C1N(CCn2c1ccc2)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C24H27N3O4/c1-4-31-18-9-7-17(8-10-18)25-24(28)27-15-14-26-13-5-6-21(26)23(27)20-16-19(29-2)11-12-22(20)30-3/h5-13,16,23H,4,14-15H2,1-3H3,(H,25,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -3.97534  SlogP: 4.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17481  Sterimol/B1: 5.37666  Sterimol/B2: 5.44465  Sterimol/B3: 5.90537
  Sterimol/B4: 5.97064  Sterimol/L: 17.8472 
 
 Surface and Volume Properties
  Accessible surface: 718.502  Positive charged surface: 528.594  Negative charged surface: 189.908  Volume: 407.75
  Hydrophobic surface: 637.381  Hydrophilic surface: 81.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.