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COMGENEX-ZINC06723565

 MMsINC code: MMs01194281
Type: Neutral
Formula: C19H27N3O2
SMILES:   O(CCN(Cc1nccn1Cc1c(cc(cc1C)C)C)C(=O)C)C
InChI:   InChI=1/C19H27N3O2/c1-14-10-15(2)18(16(3)11-14)12-22-7-6-20-19(22)13-21(17(4)23)8-9-24-5/h6-7,10-11H,8-9,12-13H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -3.09473  SlogP: 3.38436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137379  Sterimol/B1: 3.95208  Sterimol/B2: 4.23057  Sterimol/B3: 5.18191
  Sterimol/B4: 6.44687  Sterimol/L: 16.6627 
 
 Surface and Volume Properties
  Accessible surface: 604.27  Positive charged surface: 449.265  Negative charged surface: 155.005  Volume: 347.375
  Hydrophobic surface: 547.94  Hydrophilic surface: 56.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.