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CHEMDIV-ZINC06797269

 MMsINC code: MMs01025760
Type: Neutral
Formula: C24H27N5O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCCCN(CC)c1cc(ccc1)C
InChI:   InChI=1/C24H27N5O2/c1-3-27(19-9-4-8-18(2)16-19)14-7-13-25-22(30)17-29-23-20(10-5-12-26-23)28-15-6-11-21(28)24(29)31/h4-6,8-12,15-16H,3,7,13-14,17H2,1-2H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -3.86773  SlogP: 3.17372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307329  Sterimol/B1: 2.31744  Sterimol/B2: 2.58592  Sterimol/B3: 4.8732
  Sterimol/B4: 8.24073  Sterimol/L: 20.8265 
 
 Surface and Volume Properties
  Accessible surface: 747.643  Positive charged surface: 473.44  Negative charged surface: 274.203  Volume: 414.375
  Hydrophobic surface: 594.602  Hydrophilic surface: 153.041
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.