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ANALYTICONDISCOVERY-ZINC04236263

 MMsINC code: MMs00032069
Type: Neutral
Formula: C24H37N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CC(C)(C)C)C2)=CC=C1NCC1CCCCC1
InChI:   InChI=1/C24H37N3O2/c1-24(2,3)12-22(28)26-14-18-11-19(16-26)21-10-9-20(23(29)27(21)15-18)25-13-17-7-5-4-6-8-17/h9-10,17-19,25H,4-8,11-16H2,1-3H3/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=103.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.579 g/mol  logS: -5.04364  SlogP: 3.6808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115429  Sterimol/B1: 2.46775  Sterimol/B2: 3.32446  Sterimol/B3: 4.88025
  Sterimol/B4: 9.40025  Sterimol/L: 16.2774 
 
 Surface and Volume Properties
  Accessible surface: 659.507  Positive charged surface: 515.037  Negative charged surface: 144.47  Volume: 415.625
  Hydrophobic surface: 561.45  Hydrophilic surface: 98.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.