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PUBCHEM-ZINC06763060

MMsINC code: MMs03856490

Type: Neutral
Formula: C19H35N3O2
SMILES:   O=C(N1CC2(CC(CC1C2)(C)C)C)C(NC(=O)CCCCCN)C
InChI:   InChI=1/C19H35N3O2/c1-14(21-16(23)8-6-5-7-9-20)17(24)22-13-19(4)11-15(22)10-18(2,3)12-19/h14-15H,5-13,20H2,1-4H3,(H,21,23)/t14-,15-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=67.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.508 g/mol  logS: -2.74879  SlogP: 2.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644118  Sterimol/B1: 1.99902  Sterimol/B2: 4.07895  Sterimol/B3: 4.4656
  Sterimol/B4: 8.25592  Sterimol/L: 19.1254 
 
 Surface and Volume Properties
  Accessible surface: 645.82  Positive charged surface: 497.888  Negative charged surface: 147.932  Volume: 362.125
  Hydrophobic surface: 449.528  Hydrophilic surface: 196.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03856491
PUBCHEM-ZINC06763060