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PUBCHEM-ZINC05439901

 MMsINC code: MMs03269646
Type: Neutral
Formula: C26H35NO
SMILES:   O(C(c1ccccc1C(C)(C)C)c1ccccc1)C1CC2N(C(C1)CCC2)C
InChI:   InChI=1/C26H35NO/c1-26(2,3)24-16-9-8-15-23(24)25(19-11-6-5-7-12-19)28-22-17-20-13-10-14-21(18-22)27(20)4/h5-9,11-12,15-16,20-22,25H,10,13-14,17-18H2,1-4H3/t20-,21+,22+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.572 g/mol  logS: -6.49298  SlogP: 6.2009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282666  Sterimol/B1: 2.20331  Sterimol/B2: 3.42074  Sterimol/B3: 6.47431
  Sterimol/B4: 10.2524  Sterimol/L: 13.4719 
 
 Surface and Volume Properties
  Accessible surface: 622.027  Positive charged surface: 445.732  Negative charged surface: 176.294  Volume: 405
  Hydrophobic surface: 589.025  Hydrophilic surface: 33.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03269647
PUBCHEM-ZINC05439901