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PUBCHEM-ZINC00739961

 MMsINC code: MMs02735050
Type: Neutral
Formula: C27H34N2O2
SMILES:   O1CCN(CC1)CCN(C(=O)c1cc2c(cc1)cccc2)CC=1C2CC(CC=1)C2(C)C
InChI:   InChI=1/C27H34N2O2/c1-27(2)24-10-9-23(25(27)18-24)19-29(12-11-28-13-15-31-16-14-28)26(30)22-8-7-20-5-3-4-6-21(20)17-22/h3-9,17,24-25H,10-16,18-19H2,1-2H3/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -6.70787  SlogP: 4.6066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132263  Sterimol/B1: 3.47612  Sterimol/B2: 4.88115  Sterimol/B3: 6.18351
  Sterimol/B4: 8.06833  Sterimol/L: 16.409 
 
 Surface and Volume Properties
  Accessible surface: 706.53  Positive charged surface: 453.832  Negative charged surface: 183.524  Volume: 431.375
  Hydrophobic surface: 624.915  Hydrophilic surface: 81.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02735051
PUBCHEM-ZINC00739961