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CHEMBLOCK-ZINC04199608

 MMsINC code: MMs00546665
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.266 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: 0.0427265  Sterimol/B1: 2.52887  Sterimol/B2: 2.9996  Sterimol/B3: 4.82645
  Sterimol/B4: 6.98013  Sterimol/L: 20.7399 
 
 Surface and Volume Properties
  Accessible surface: 729.502  Positive charged surface: 507.049  Negative charged surface: 222.453  Volume: 439.25
  Hydrophobic surface: 568.85  Hydrophilic surface: 160.652
 
 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.