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PUBCHEM-ZINC05685954

 MMsINC code: MMs03347581
Type: Neutral
Formula: C20H35N3O
SMILES:   O=C(N(CC=1C2CC(CC=1)C2(C)C)CCN1CCNCC1)C(C)C
InChI:   InChI=1/C20H35N3O/c1-15(2)19(24)23(12-11-22-9-7-21-8-10-22)14-16-5-6-17-13-18(16)20(17,3)4/h5,15,17-18,21H,6-14H2,1-4H3/t17-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.52 g/mol  logS: -3.09729  SlogP: 2.3686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949798  Sterimol/B1: 2.06616  Sterimol/B2: 2.90339  Sterimol/B3: 4.51537
  Sterimol/B4: 9.21148  Sterimol/L: 16.3797 
 
 Surface and Volume Properties
  Accessible surface: 613.865  Positive charged surface: 447.382  Negative charged surface: 104.358  Volume: 364.125
  Hydrophobic surface: 487.909  Hydrophilic surface: 125.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03347582
PUBCHEM-ZINC05685954