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ANALYTICONDISCOVERY-ZINC05415835

MMsINC code: MMs00037411

Type: Neutral
Formula: C24H35N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)NC3CCCCC3)C2)=C(C=C1)C1CCCCC1
InChI:   InChI=1/C24H35N3O2/c28-22-12-11-21(18-7-3-1-4-8-18)23-19-13-17(15-27(22)23)14-26(16-19)24(29)25-20-9-5-2-6-10-20/h11-12,17-20H,1-10,13-16H2,(H,25,29)/t17-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=52.6095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.563 g/mol  logS: -5.08536  SlogP: 4.2132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223744  Sterimol/B1: 3.35249  Sterimol/B2: 5.71306  Sterimol/B3: 6.47009
  Sterimol/B4: 6.79124  Sterimol/L: 14.4625 
 
 Surface and Volume Properties
  Accessible surface: 624.946  Positive charged surface: 484.189  Negative charged surface: 140.758  Volume: 400.625
  Hydrophobic surface: 568.047  Hydrophilic surface: 56.899
 
 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.