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CHEMDIV-ZINC06803352

 MMsINC code: MMs01030501
Type: Neutral
Formula: C27H30N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCCC=1CCCCC=1)Cc1ccc(cc1)C=C
InChI:   InChI=1/C27H30N2O2/c1-2-20-12-14-22(15-13-20)19-29-25-11-7-6-10-23(25)24(26(29)27(30)31)18-28-17-16-21-8-4-3-5-9-21/h2,6-8,10-15,28H,1,3-5,9,16-19H2,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -6.26355  SlogP: 6.5437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049083  Sterimol/B1: 2.14647  Sterimol/B2: 3.61053  Sterimol/B3: 6.11434
  Sterimol/B4: 7.86614  Sterimol/L: 21.4246 
 
 Surface and Volume Properties
  Accessible surface: 734.48  Positive charged surface: 466.453  Negative charged surface: 263.514  Volume: 430.25
  Hydrophobic surface: 588.264  Hydrophilic surface: 146.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.