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CHEMBRIDGE-ZINC04989201

MMsINC code: MMs00821343

Type: Neutral
Formula: C22H40N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)CN(CCN(CC)CC)C)C(C)(C)C
InChI:   InChI=1/C22H40N2O/c1-10-24(11-2)13-12-23(9)16-17-14-18(21(3,4)5)20(25)19(15-17)22(6,7)8/h14-15,25H,10-13,16H2,1-9H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.575 g/mol  logS: -4.85895  SlogP: 5.0272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748309  Sterimol/B1: 2.48966  Sterimol/B2: 4.9179  Sterimol/B3: 4.99588
  Sterimol/B4: 7.11671  Sterimol/L: 16.3736 
 
 Surface and Volume Properties
  Accessible surface: 677.838  Positive charged surface: 514.271  Negative charged surface: 163.566  Volume: 399.75
  Hydrophobic surface: 515.973  Hydrophilic surface: 161.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00821344
CHEMBRIDGE-ZINC04989201