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CHEMDIV-ZINC06858121

 MMsINC code: MMs01047649
Type: Neutral
Formula: C28H30N2O
SMILES:   O=C(NCC(C)c1ccccc1)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C28H30N2O/c1-21-12-14-23(15-13-21)19-30-20-25(26-10-6-7-11-27(26)30)16-17-28(31)29-18-22(2)24-8-4-3-5-9-24/h3-15,20,22H,16-19H2,1-2H3,(H,29,31)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.561 g/mol  logS: -5.93127  SlogP: 6.11689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395162  Sterimol/B1: 2.14797  Sterimol/B2: 2.83182  Sterimol/B3: 5.60852
  Sterimol/B4: 8.43862  Sterimol/L: 23.0906 
 
 Surface and Volume Properties
  Accessible surface: 769.77  Positive charged surface: 470.205  Negative charged surface: 294.748  Volume: 437.875
  Hydrophobic surface: 690.351  Hydrophilic surface: 79.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.