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IFLAB-ZINC05256244

 MMsINC code: MMs02085918
Type: Neutral
Formula: C23H25N3O2
SMILES:   O(CC)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)NCc1ccccc1
InChI:   InChI=1/C23H25N3O2/c1-2-28-20-12-10-19(11-13-20)22-21-9-6-14-25(21)15-16-26(22)23(27)24-17-18-7-4-3-5-8-18/h3-14,22H,2,15-17H2,1H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -3.81862  SlogP: 4.8299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121191  Sterimol/B1: 2.24072  Sterimol/B2: 3.17107  Sterimol/B3: 5.29611
  Sterimol/B4: 10.9545  Sterimol/L: 17.1677 
 
 Surface and Volume Properties
  Accessible surface: 679.084  Positive charged surface: 457.137  Negative charged surface: 221.947  Volume: 375.75
  Hydrophobic surface: 603.929  Hydrophilic surface: 75.155
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.