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IBS-ZINC04316437

 MMsINC code: MMs01884532
Type: Neutral
Formula: C22H30N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)C)N1CCN(CC1)Cc1ccccc1C)C
InChI:   InChI=1/C22H30N6O2/c1-15(2)13-28-18-19(25(4)22(30)24-20(18)29)23-21(28)27-11-9-26(10-12-27)14-17-8-6-5-7-16(17)3/h5-8,15H,9-14H2,1-4H3,(H,24,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -4.34277  SlogP: 3.00212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953762  Sterimol/B1: 3.50548  Sterimol/B2: 4.16077  Sterimol/B3: 4.88248
  Sterimol/B4: 8.33104  Sterimol/L: 16.6781 
 
 Surface and Volume Properties
  Accessible surface: 678.45  Positive charged surface: 495.658  Negative charged surface: 182.791  Volume: 402.625
  Hydrophobic surface: 506.977  Hydrophilic surface: 171.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01884533
IBS-ZINC04316437