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CHEMBLOCK-ZINC04593973

 MMsINC code: MMs00560278
Type: Neutral
Formula: C25H30N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)c1ccccc1)CC(=O)NC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C25H30N4O2/c1-24(2)14-18(15-25(3,4)28-24)26-21(30)16-29-23(31)20-13-9-8-12-19(20)22(27-29)17-10-6-5-7-11-17/h5-13,18,28H,14-16H2,1-4H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.65409  SlogP: 3.3202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880892  Sterimol/B1: 3.59883  Sterimol/B2: 4.051  Sterimol/B3: 5.11518
  Sterimol/B4: 8.1587  Sterimol/L: 16.8933 
 
 Surface and Volume Properties
  Accessible surface: 724.781  Positive charged surface: 462.955  Negative charged surface: 261.826  Volume: 419.125
  Hydrophobic surface: 560.857  Hydrophilic surface: 163.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00560279
CHEMBLOCK-ZINC04593973