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PUBCHEM-ZINC06204012

 MMsINC code: MMs03611593
Type: Neutral
Formula: C25H27NO2
SMILES:   OC(=O)C1N(CCCC1)C(c1cc(ccc1C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27NO2/c1-17-10-11-18(2)22(15-17)24(26-14-6-5-9-23(26)25(27)28)21-13-12-19-7-3-4-8-20(19)16-21/h3-4,7-8,10-13,15-16,23-24H,5-6,9,14H2,1-2H3,(H,27,28)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.496 g/mol  logS: -6.59994  SlogP: 5.58064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296857  Sterimol/B1: 2.24303  Sterimol/B2: 2.74734  Sterimol/B3: 5.92325
  Sterimol/B4: 10.014  Sterimol/L: 13.9949 
 
 Surface and Volume Properties
  Accessible surface: 612.613  Positive charged surface: 378.777  Negative charged surface: 227.611  Volume: 378.25
  Hydrophobic surface: 548.684  Hydrophilic surface: 63.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.