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PUBCHEM-ZINC04796449

 MMsINC code: MMs03172607
Type: Neutral
Formula: C23H42N4O3
SMILES:   O=C(N1CC(N(CC1)C(=O)NC1CCCCC1)C)C(NC(=O)CC(C)C)C(CC)C
InChI:   InChI=1/C23H42N4O3/c1-6-17(4)21(25-20(28)14-16(2)3)22(29)26-12-13-27(18(5)15-26)23(30)24-19-10-8-7-9-11-19/h16-19,21H,6-15H2,1-5H3,(H,24,30)(H,25,28)/t17-,18-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=97.8875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.614 g/mol  logS: -4.17022  SlogP: 3.1384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813556  Sterimol/B1: 2.6745  Sterimol/B2: 3.11459  Sterimol/B3: 6.08693
  Sterimol/B4: 7.94436  Sterimol/L: 20.6855 
 
 Surface and Volume Properties
  Accessible surface: 743.754  Positive charged surface: 576.074  Negative charged surface: 167.68  Volume: 439.625
  Hydrophobic surface: 592.801  Hydrophilic surface: 150.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.