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COMGENEX-ZINC06689263

 MMsINC code: MMs01184369
Type: Neutral
Formula: C22H29N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC=C)C1CCC1
InChI:   InChI=1/C22H29N3O/c1-5-10-25(22(26)19-7-6-8-19)15-21-23-9-11-24(21)14-20-17(3)12-16(2)13-18(20)4/h5,9,11-13,19H,1,6-8,10,14-15H2,2-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -4.26504  SlogP: 4.70416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103117  Sterimol/B1: 3.74083  Sterimol/B2: 3.77383  Sterimol/B3: 4.6349
  Sterimol/B4: 6.2819  Sterimol/L: 17.0611 
 
 Surface and Volume Properties
  Accessible surface: 618.133  Positive charged surface: 334.473  Negative charged surface: 151.567  Volume: 375.75
  Hydrophobic surface: 544.193  Hydrophilic surface: 73.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.