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PUBCHEM-ZINC05336052

 MMsINC code: MMs03243478
Type: Neutral
Formula: C22H35N3O
SMILES:   O(C)c1cc(N2CCN(CC2C)CC2C3N(CCC2)CCCC3)ccc1
InChI:   InChI=1/C22H35N3O/c1-18-16-23(13-14-25(18)20-8-5-9-21(15-20)26-2)17-19-7-6-12-24-11-4-3-10-22(19)24/h5,8-9,15,18-19,22H,3-4,6-7,10-14,16-17H2,1-2H3/t18-,19+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.542 g/mol  logS: -3.01736  SlogP: 3.4702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743419  Sterimol/B1: 2.40558  Sterimol/B2: 3.41712  Sterimol/B3: 5.96519
  Sterimol/B4: 6.00385  Sterimol/L: 18.3661 
 
 Surface and Volume Properties
  Accessible surface: 638.003  Positive charged surface: 525.516  Negative charged surface: 112.487  Volume: 381
  Hydrophobic surface: 602.994  Hydrophilic surface: 35.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03243479
PUBCHEM-ZINC05336052