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PUBCHEM-ZINC03235108

 MMsINC code: MMs03008998
Type: Neutral
Formula: C27H34N2O3
SMILES:   O(C(=O)C1CCC(CC1)C(C)(C)C)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C27H34N2O3/c1-5-29-23-9-7-6-8-21(23)22-16-20(14-15-24(22)29)28-25(30)17-32-26(31)18-10-12-19(13-11-18)27(2,3)4/h6-9,14-16,18-19H,5,10-13,17H2,1-4H3,(H,28,30)/t18-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.58 g/mol  logS: -8.26834  SlogP: 6.415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030338  Sterimol/B1: 3.84815  Sterimol/B2: 3.92455  Sterimol/B3: 4.29231
  Sterimol/B4: 6.8871  Sterimol/L: 22.7054 
 
 Surface and Volume Properties
  Accessible surface: 760.021  Positive charged surface: 497.673  Negative charged surface: 251.292  Volume: 444.5
  Hydrophobic surface: 610.538  Hydrophilic surface: 149.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.