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IFLAB-ZINC04272336

 MMsINC code: MMs02033075
Type: Neutral
Formula: C23H29N3O4
SMILES:   O1C(CN(CC1C)C(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2)C
InChI:   InChI=1/C23H29N3O4/c1-16-12-26(13-17(2)30-16)23(29)22(28)19-14-25(20-9-5-4-8-18(19)20)15-21(27)24-10-6-3-7-11-24/h4-5,8-9,14,16-17H,3,6-7,10-13,15H2,1-2H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -3.70691  SlogP: 2.7387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615158  Sterimol/B1: 2.42572  Sterimol/B2: 5.04397  Sterimol/B3: 6.5474
  Sterimol/B4: 6.85385  Sterimol/L: 17.6774 
 
 Surface and Volume Properties
  Accessible surface: 708.581  Positive charged surface: 497.762  Negative charged surface: 204.562  Volume: 401.5
  Hydrophobic surface: 577.34  Hydrophilic surface: 131.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.