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COMGENEX-ZINC06688844

 MMsINC code: MMs01183878
Type: Neutral
Formula: C24H29N5O2
SMILES:   O1CCN(CC1)c1ncc(cc1)C(=O)N(Cc1nccn1C)CCCc1ccccc1
InChI:   InChI=1/C24H29N5O2/c1-27-13-11-25-23(27)19-29(12-5-8-20-6-3-2-4-7-20)24(30)21-9-10-22(26-18-21)28-14-16-31-17-15-28/h2-4,6-7,9-11,13,18H,5,8,12,14-17,19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -2.82612  SlogP: 3.55247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906058  Sterimol/B1: 2.34937  Sterimol/B2: 3.0672  Sterimol/B3: 6.73304
  Sterimol/B4: 6.79373  Sterimol/L: 18.8492 
 
 Surface and Volume Properties
  Accessible surface: 696.09  Positive charged surface: 522.424  Negative charged surface: 173.665  Volume: 415.75
  Hydrophobic surface: 608.27  Hydrophilic surface: 87.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.