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CHEMDIV-ZINC06795399

 MMsINC code: MMs01025076
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)Nc2c(cccc2C)CC)C(=C1)C
InChI:   InChI=1/C24H26N4O2/c1-5-17-11-9-10-15(3)22(17)26-24(30)19(6-2)28-20-13-8-7-12-18(20)23-25-21(29)14-16(4)27(23)28/h7-14,19H,5-6H2,1-4H3,(H,26,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.94747  SlogP: 4.20229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191934  Sterimol/B1: 2.92454  Sterimol/B2: 3.35863  Sterimol/B3: 6.4034
  Sterimol/B4: 8.80814  Sterimol/L: 14.8853 
 
 Surface and Volume Properties
  Accessible surface: 631.378  Positive charged surface: 357.357  Negative charged surface: 274.021  Volume: 397.375
  Hydrophobic surface: 499.225  Hydrophilic surface: 132.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.