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CHEMBLOCK-ZINC04199607

 MMsINC code: MMs00546664
Type: Neutral
Formula: C26H40N2O2
SMILES:   O=C(NC1CC(CC(C1)C)(C)C)c1cc(ccc1)C(=O)NC1CC(CC(C1)C)(C)C
InChI:   InChI=1/C26H40N2O2/c1-17-10-21(15-25(3,4)13-17)27-23(29)19-8-7-9-20(12-19)24(30)28-22-11-18(2)14-26(5,6)16-22/h7-9,12,17-18,21-22H,10-11,13-16H2,1-6H3,(H,27,29)(H,28,30)/t17-,18-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.618 g/mol  logS: -7.71074  SlogP: 5.5758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572962  Sterimol/B1: 3.1852  Sterimol/B2: 3.47769  Sterimol/B3: 5.55324
  Sterimol/B4: 5.84089  Sterimol/L: 20.4208 
 
 Surface and Volume Properties
  Accessible surface: 733.022  Positive charged surface: 506.733  Negative charged surface: 226.29  Volume: 442.5
  Hydrophobic surface: 567.991  Hydrophilic surface: 165.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.