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CHEMBRIDGE-ZINC04725436

 MMsINC code: MMs00780611
Type: Neutral
Formula: C19H31N3O2
SMILES:   Oc1ccccc1CN1CCC(CC1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C19H31N3O2/c1-3-21(4-2)14-11-20-19(24)16-9-12-22(13-10-16)15-17-7-5-6-8-18(17)23/h5-8,16,23H,3-4,9-15H2,1-2H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.476 g/mol  logS: -1.92812  SlogP: 2.3286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781671  Sterimol/B1: 2.34107  Sterimol/B2: 4.16596  Sterimol/B3: 5.94773
  Sterimol/B4: 6.0606  Sterimol/L: 17.658 
 
 Surface and Volume Properties
  Accessible surface: 652.022  Positive charged surface: 491.451  Negative charged surface: 160.571  Volume: 351.625
  Hydrophobic surface: 519.094  Hydrophilic surface: 132.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00780612
CHEMBRIDGE-ZINC04725436