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ASINEX-ZINC04855191

 MMsINC code: MMs00383959
Type: Neutral
Formula: C24H32N6O
SMILES:   O(C)c1ccccc1C(N1CCN(CC1)c1ccccc1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C24H32N6O/c1-5-24(2,3)30-23(25-26-27-30)22(20-13-9-10-14-21(20)31-4)29-17-15-28(16-18-29)19-11-7-6-8-12-19/h6-14,22H,5,15-18H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=339.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -3.80501  SlogP: 4.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189906  Sterimol/B1: 2.56865  Sterimol/B2: 3.60089  Sterimol/B3: 6.4399
  Sterimol/B4: 8.65154  Sterimol/L: 16.8137 
 
 Surface and Volume Properties
  Accessible surface: 650.658  Positive charged surface: 429.837  Negative charged surface: 189.209  Volume: 415.875
  Hydrophobic surface: 578.529  Hydrophilic surface: 72.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00383960
ASINEX-ZINC04855191