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PUBCHEM-ZINC03180673

 MMsINC code: MMs03005676
Type: Neutral
Formula: C25H28N2O2
SMILES:   O1CC2(C3CC1(C(=O)Nc1cc4c5c(n(c4cc1)CC)cccc5)C2(CC3)C)C
InChI:   InChI=1/C25H28N2O2/c1-4-27-20-8-6-5-7-18(20)19-13-17(9-10-21(19)27)26-22(28)25-14-16-11-12-24(25,3)23(16,2)15-29-25/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,26,28)/t16-,23+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -6.08522  SlogP: 5.6146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543313  Sterimol/B1: 3.0689  Sterimol/B2: 3.26087  Sterimol/B3: 5.16084
  Sterimol/B4: 7.9271  Sterimol/L: 17.6537 
 
 Surface and Volume Properties
  Accessible surface: 646.624  Positive charged surface: 417.121  Negative charged surface: 218.447  Volume: 389.625
  Hydrophobic surface: 558.344  Hydrophilic surface: 88.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.