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IFLAB-ZINC05256214

 MMsINC code: MMs02085893
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1ccccc1NC(=O)N1CCn2c(ccc2)C1c1ccc(OCC)cc1
InChI:   InChI=1/C23H25N3O3/c1-3-29-18-12-10-17(11-13-18)22-20-8-6-14-25(20)15-16-26(22)23(27)24-19-7-4-5-9-21(19)28-2/h4-14,22H,3,15-16H2,1-2H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -3.92496  SlogP: 4.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159901  Sterimol/B1: 2.48259  Sterimol/B2: 3.15275  Sterimol/B3: 5.4364
  Sterimol/B4: 11.1833  Sterimol/L: 16.4235 
 
 Surface and Volume Properties
  Accessible surface: 671.764  Positive charged surface: 458.132  Negative charged surface: 213.632  Volume: 385.375
  Hydrophobic surface: 589.446  Hydrophilic surface: 82.318
 
 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.