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IFLAB-ZINC05256216

 MMsINC code: MMs02085895
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(CC)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C23H25N3O3/c1-3-29-20-10-6-17(7-11-20)22-21-5-4-14-25(21)15-16-26(22)23(27)24-18-8-12-19(28-2)13-9-18/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)=87.1506 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: 0.0865534  Sterimol/B1: 2.45231  Sterimol/B2: 3.44748  Sterimol/B3: 4.82125
  Sterimol/B4: 11.5748  Sterimol/L: 18.6721 
 
 Surface and Volume Properties
  Accessible surface: 680.346  Positive charged surface: 461.165  Negative charged surface: 219.181  Volume: 385.875
  Hydrophobic surface: 588.758  Hydrophilic surface: 91.588
 
 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.