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PUBCHEM-ZINC05941529

 MMsINC code: MMs03454443
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NCCCn1ccnc1)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2
InChI:   InChI=1/C24H24N4O/c1-17-8-10-19(11-9-17)23-18(2)22(20-6-3-4-7-21(20)27-23)24(29)26-12-5-14-28-15-13-25-16-28/h3-4,6-11,13,15-16H,5,12,14H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -5.64346  SlogP: 4.80164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651216  Sterimol/B1: 2.41545  Sterimol/B2: 3.34077  Sterimol/B3: 4.77542
  Sterimol/B4: 10.7916  Sterimol/L: 18.9399 
 
 Surface and Volume Properties
  Accessible surface: 704.366  Positive charged surface: 447.826  Negative charged surface: 248.065  Volume: 385.5
  Hydrophobic surface: 611.55  Hydrophilic surface: 92.816
 
 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.