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CHEMDIV-ZINC04177163

 MMsINC code: MMs00930902
Type: Neutral
Formula: C25H34N2O3
SMILES:   O(C)c1cc(ccc1OC)CCN(C(=O)C1CCCN(C1)Cc1ccccc1C)C
InChI:   InChI=1/C25H34N2O3/c1-19-8-5-6-9-21(19)17-27-14-7-10-22(18-27)25(28)26(2)15-13-20-11-12-23(29-3)24(16-20)30-4/h5-6,8-9,11-12,16,22H,7,10,13-15,17-18H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -4.03582  SlogP: 4.19169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509617  Sterimol/B1: 2.35005  Sterimol/B2: 3.48795  Sterimol/B3: 5.97787
  Sterimol/B4: 6.05434  Sterimol/L: 22.1673 
 
 Surface and Volume Properties
  Accessible surface: 734.016  Positive charged surface: 555.062  Negative charged surface: 178.954  Volume: 426.875
  Hydrophobic surface: 688.575  Hydrophilic surface: 45.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00930903
CHEMDIV-ZINC04177163