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CHEMBLOCK-ZINC01423884

 MMsINC code: MMs00519933
Type: Neutral
Formula: C26H30N2O2
SMILES:   O=C(NC1CC1)c1ccc(cc1)C1(c2c(CC1(C)C)cc(cc2)C(=O)NC1CC1)C
InChI:   InChI=1/C26H30N2O2/c1-25(2)15-18-14-17(24(30)28-21-11-12-21)6-13-22(18)26(25,3)19-7-4-16(5-8-19)23(29)27-20-9-10-20/h4-8,13-14,20-21H,9-12,15H2,1-3H3,(H,27,29)(H,28,30)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -7.33104  SlogP: 4.35927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100676  Sterimol/B1: 2.08822  Sterimol/B2: 3.41685  Sterimol/B3: 4.68449
  Sterimol/B4: 10.7712  Sterimol/L: 19.3329 
 
 Surface and Volume Properties
  Accessible surface: 708.913  Positive charged surface: 443.799  Negative charged surface: 265.115  Volume: 414.75
  Hydrophobic surface: 492.57  Hydrophilic surface: 216.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.