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PUBCHEM-ZINC03753612

 MMsINC code: MMs03070548
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)=144.303 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: 0.294192  Sterimol/B1: 2.41672  Sterimol/B2: 3.78431  Sterimol/B3: 5.58419
  Sterimol/B4: 10.1585  Sterimol/L: 14.417 
 
 Surface and Volume Properties
  Accessible surface: 618.327  Positive charged surface: 387.32  Negative charged surface: 221.659  Volume: 376.375
  Hydrophobic surface: 549.686  Hydrophilic surface: 68.641
 
 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.