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IFLAB-ZINC05147906

 MMsINC code: MMs02073317
Type: Neutral
Formula: C22H30N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CCN(CC1)CC(C)C)C
InChI:   InChI=1/C22H30N6O2/c1-15(2)13-26-9-11-27(12-10-26)21-23-19-18(20(29)24-22(30)25(19)4)28(21)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)=92.6923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -4.34277  SlogP: 2.58382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951573  Sterimol/B1: 2.41012  Sterimol/B2: 3.92181  Sterimol/B3: 5.08276
  Sterimol/B4: 9.14095  Sterimol/L: 16.2976 
 
 Surface and Volume Properties
  Accessible surface: 665.447  Positive charged surface: 492.045  Negative charged surface: 173.402  Volume: 402.75
  Hydrophobic surface: 492.736  Hydrophilic surface: 172.711
 
 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


MMs02073318
IFLAB-ZINC05147906