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SIAL-ZINC04788044

 MMsINC code: MMs03925252
Type: Neutral
Formula: C29H33NO
SMILES:   O=C(NC(C)c1ccccc1)c1c2CCCCc3ccc(CCCCc(c1)cc2)cc3
InChI:   InChI=1/C29H33NO/c1-22(26-12-3-2-4-13-26)30-29(31)28-21-25-11-6-5-9-23-15-17-24(18-16-23)10-7-8-14-27(28)20-19-25/h2-4,12-13,15-22H,5-11,14H2,1H3,(H,30,31)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.589 g/mol  logS: -9.0241  SlogP: 6.71718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166211  Sterimol/B1: 2.63271  Sterimol/B2: 4.30246  Sterimol/B3: 5.88462
  Sterimol/B4: 8.18751  Sterimol/L: 15.7925 
 
 Surface and Volume Properties
  Accessible surface: 651.508  Positive charged surface: 422.678  Negative charged surface: 228.83  Volume: 436.875
  Hydrophobic surface: 619.227  Hydrophilic surface: 32.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.