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SIAL-ZINC01318454

 MMsINC code: MMs03913726
Type: Neutral
Formula: C24H37NO2
SMILES:   O=C1C2NC(=O)CCC(C3CCC(C4C2C2(C(CC4)CCCC2)C)C13C)C
InChI:   InChI=1/C24H37NO2/c1-14-7-12-19(26)25-21-20-16(9-8-15-6-4-5-13-23(15,20)2)18-11-10-17(14)24(18,3)22(21)27/h14-18,20-21H,4-13H2,1-3H3,(H,25,26)/t14-,15+,16-,17+,18-,20-,21+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.565 g/mol  logS: -7.31945  SlogP: 4.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18057  Sterimol/B1: 3.83333  Sterimol/B2: 4.25342  Sterimol/B3: 4.73802
  Sterimol/B4: 5.11085  Sterimol/L: 14.8146 
 
 Surface and Volume Properties
  Accessible surface: 548.936  Positive charged surface: 392.041  Negative charged surface: 156.895  Volume: 379.125
  Hydrophobic surface: 437.966  Hydrophilic surface: 110.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.