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PUBCHEM-ZINC02060377

 MMsINC code: MMs02867670
Type: Neutral
Formula: C29H27NO
SMILES:   O1c2c(-c3c(n(c(c3)-c3ccccc3)C3CCCCC3)C1c1ccccc1)cccc2
InChI:   InChI=1/C29H27NO/c1-4-12-21(13-5-1)26-20-25-24-18-10-11-19-27(24)31-29(22-14-6-2-7-15-22)28(25)30(26)23-16-8-3-9-17-23/h1-2,4-7,10-15,18-20,23,29H,3,8-9,16-17H2/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=288.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.541 g/mol  logS: -8.10841  SlogP: 8.0001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135389  Sterimol/B1: 3.23339  Sterimol/B2: 3.39555  Sterimol/B3: 5.18483
  Sterimol/B4: 8.92677  Sterimol/L: 15.2836 
 
 Surface and Volume Properties
  Accessible surface: 635.115  Positive charged surface: 369.173  Negative charged surface: 265.942  Volume: 409.375
  Hydrophobic surface: 615.043  Hydrophilic surface: 20.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.