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PUBCHEM-ZINC06694228

 MMsINC code: MMs03842192
Type: Neutral
Formula: C24H31N5
SMILES:   n1ccn(c1)CCN=C(Nc1c(cc(cc1C)C)C)Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C24H31N5/c1-16-11-18(3)22(19(4)12-16)27-24(26-8-10-29-9-7-25-15-29)28-23-20(5)13-17(2)14-21(23)6/h7,9,11-15H,8,10H2,1-6H3,(H2,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.547 g/mol  logS: -5.22911  SlogP: 5.58022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166861  Sterimol/B1: 2.03029  Sterimol/B2: 4.34183  Sterimol/B3: 4.75934
  Sterimol/B4: 12.0054  Sterimol/L: 15.2766 
 
 Surface and Volume Properties
  Accessible surface: 673.255  Positive charged surface: 456.823  Negative charged surface: 216.432  Volume: 405.375
  Hydrophobic surface: 629.943  Hydrophilic surface: 43.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.