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IFLAB-ZINC05256211

 MMsINC code: MMs02085890
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(CC)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C23H25N3O3/c1-3-29-19-11-9-17(10-12-19)22-21-8-5-13-25(21)14-15-26(22)23(27)24-18-6-4-7-20(16-18)28-2/h4-13,16,22H,3,14-15H2,1-2H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.798 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: 0.135451  Sterimol/B1: 1.969  Sterimol/B2: 2.85738  Sterimol/B3: 5.28377
  Sterimol/B4: 12.503  Sterimol/L: 16.586 
 
 Surface and Volume Properties
  Accessible surface: 683.8  Positive charged surface: 487.177  Negative charged surface: 196.623  Volume: 382.75
  Hydrophobic surface: 604.49  Hydrophilic surface: 79.31
 
 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.