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CHEMDIV-ZINC03895703

 MMsINC code: MMs00917551
Type: Neutral
Formula: C19H37N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCCN(CC)CC)C1CCC(CC1)C
InChI:   InChI=1/C19H37N3O2/c1-6-22(7-2)13-12-20-19(24)17(14(3)4)21-18(23)16-10-8-15(5)9-11-16/h14-17H,6-13H2,1-5H3,(H,20,24)(H,21,23)/t15-,16+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=68.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.524 g/mol  logS: -3.58848  SlogP: 2.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745888  Sterimol/B1: 2.93582  Sterimol/B2: 4.78282  Sterimol/B3: 4.89277
  Sterimol/B4: 6.33566  Sterimol/L: 16.7185 
 
 Surface and Volume Properties
  Accessible surface: 661.465  Positive charged surface: 505.845  Negative charged surface: 155.62  Volume: 367.875
  Hydrophobic surface: 515.934  Hydrophilic surface: 145.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00917552
CHEMDIV-ZINC03895703