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IFLAB-ZINC05256426

 MMsINC code: MMs02086057
Type: Neutral
Formula: C23H25N3O2
SMILES:   O(CC)c1ccc(NC(=O)N2CCn3c(ccc3)C2c2ccc(cc2)C)cc1
InChI:   InChI=1/C23H25N3O2/c1-3-28-20-12-10-19(11-13-20)24-23(27)26-16-15-25-14-4-5-21(25)22(26)18-8-6-17(2)7-9-18/h4-14,22H,3,15-16H2,1-2H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.3485  SlogP: 5.19422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703641  Sterimol/B1: 3.36693  Sterimol/B2: 4.33572  Sterimol/B3: 5.42668
  Sterimol/B4: 6.79361  Sterimol/L: 18.1287 
 
 Surface and Volume Properties
  Accessible surface: 665.17  Positive charged surface: 450.306  Negative charged surface: 214.865  Volume: 375.25
  Hydrophobic surface: 596.778  Hydrophilic surface: 68.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.