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NCID-ZINC01580894

MMsINC code: MMs02238371

Type: Neutral
Formula: C29H47N3O3
SMILES:   OC1CC2CCC3C4CCC(NC(=O)C5N(CCC5)C(=O)C5NCCC5)C4(CCC3C2(CC1)C)
C
InChI:   InChI=1/C29H47N3O3/c1-28-13-11-19(33)17-18(28)7-8-20-21-9-10-25(29(21,2)14-12-22(20)28)31-26(34)24-6-4-16-32(24)27(35)23-5-3-15-30-23/h18-25,30,33H,3-17H2,1-2H3,(H,31,34)/t18-,19-,20-,21+,22-,23-,24-,25-,28-,29+/m1/s1

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Potential Energy
Epot(MMFF94)=166.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.713 g/mol  logS: -5.96581  SlogP: 3.6178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051609  Sterimol/B1: 2.27345  Sterimol/B2: 4.51691  Sterimol/B3: 5.68631
  Sterimol/B4: 5.95453  Sterimol/L: 22.0804 
 
 Surface and Volume Properties
  Accessible surface: 761.212  Positive charged surface: 592.45  Negative charged surface: 168.762  Volume: 493.125
  Hydrophobic surface: 616.922  Hydrophilic surface: 144.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02238372
NCID-ZINC01580894