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CHEMDIV-ZINC04676088

 MMsINC code: MMs00941496
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cc(cc2)C(C)C)c(c1)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C27H32N2O2/c1-17(2)20-9-14-25-23(15-20)24(27(30)28-21-10-5-18(3)6-11-21)16-26(29-25)19-7-12-22(31-4)13-8-19/h7-9,12-18,21H,5-6,10-11H2,1-4H3,(H,28,30)/t18-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -8.05583  SlogP: 6.3423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674457  Sterimol/B1: 2.42078  Sterimol/B2: 2.91416  Sterimol/B3: 5.61488
  Sterimol/B4: 11.5109  Sterimol/L: 17.7143 
 
 Surface and Volume Properties
  Accessible surface: 735.034  Positive charged surface: 499.55  Negative charged surface: 224.946  Volume: 430.5
  Hydrophobic surface: 624.269  Hydrophilic surface: 110.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.