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CHEMDIV-ZINC04951906

 MMsINC code: MMs00972400
Type: Neutral
Formula: C22H30N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)C)CN1CCN(CC1)Cc1ccccc1)C
InChI:   InChI=1/C22H30N6O2/c1-16(2)13-28-18(23-20-19(28)21(29)24-22(30)25(20)3)15-27-11-9-26(10-12-27)14-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3,(H,24,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -3.04297  SlogP: 2.9557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210063  Sterimol/B1: 2.29849  Sterimol/B2: 4.80265  Sterimol/B3: 5.39932
  Sterimol/B4: 9.66642  Sterimol/L: 16.7383 
 
 Surface and Volume Properties
  Accessible surface: 678.72  Positive charged surface: 490.934  Negative charged surface: 187.786  Volume: 401.25
  Hydrophobic surface: 500.077  Hydrophilic surface: 178.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00972401
CHEMDIV-ZINC04951906