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ASINEX-ZINC00880355

 MMsINC code: MMs00205638
Type: Neutral
Formula: C24H33N3O3
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)cc(cc2C)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H33N3O3/c1-16-11-17(2)21-13-18(23(28)26-22(21)12-16)14-27(15-20-9-6-10-30-20)24(29)25-19-7-4-3-5-8-19/h11-13,19-20H,3-10,14-15H2,1-2H3,(H,25,29)(H,26,28)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=43.1853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -5.24658  SlogP: 4.16224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998828  Sterimol/B1: 2.5003  Sterimol/B2: 5.4775  Sterimol/B3: 6.72219
  Sterimol/B4: 7.47885  Sterimol/L: 16.668 
 
 Surface and Volume Properties
  Accessible surface: 706.751  Positive charged surface: 523.834  Negative charged surface: 182.917  Volume: 417
  Hydrophobic surface: 624.121  Hydrophilic surface: 82.63
 
 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: no related molecules available.