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CHEMDIV-ZINC04711250

 MMsINC code: MMs00943238
Type: Neutral
Formula: C21H37N3O2
SMILES:   O=C1N(CC(C1)C(=O)NCCCN1CC(CC(C1)C)C)C1CCCCC1
InChI:   InChI=1/C21H37N3O2/c1-16-11-17(2)14-23(13-16)10-6-9-22-21(26)18-12-20(25)24(15-18)19-7-4-3-5-8-19/h16-19H,3-15H2,1-2H3,(H,22,26)/t16-,17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=26.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.546 g/mol  logS: -2.34542  SlogP: 2.6518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394099  Sterimol/B1: 2.4014  Sterimol/B2: 3.54729  Sterimol/B3: 3.86011
  Sterimol/B4: 6.73986  Sterimol/L: 20.1039 
 
 Surface and Volume Properties
  Accessible surface: 689.037  Positive charged surface: 554.932  Negative charged surface: 134.105  Volume: 384.75
  Hydrophobic surface: 586.633  Hydrophilic surface: 102.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00943239
CHEMDIV-ZINC04711250