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CHEMDIV-ZINC06876710

 MMsINC code: MMs01051780
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(N1CC(N(CC1)c1cc(ccc1)C)C)c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C24H28N4O/c1-16-6-5-7-21(12-16)28-11-10-27(15-19(28)4)24(29)23-14-22(25-26-23)20-9-8-17(2)18(3)13-20/h5-9,12-14,19H,10-11,15H2,1-4H3,(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -6.02872  SlogP: 4.35286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520534  Sterimol/B1: 2.50016  Sterimol/B2: 3.0821  Sterimol/B3: 5.40341
  Sterimol/B4: 6.81819  Sterimol/L: 21.1292 
 
 Surface and Volume Properties
  Accessible surface: 693.249  Positive charged surface: 442.66  Negative charged surface: 250.589  Volume: 397.75
  Hydrophobic surface: 586.483  Hydrophilic surface: 106.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.