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NCID-ZINC05329916

 MMsINC code: MMs02451972
Type: Neutral
Formula: C22H30N6O2
SMILES:   O=C(NCCCN1CCN(CC1)CCCNC(=O)c1cccnc1)c1cccnc1
InChI:   InChI=1/C22H30N6O2/c29-21(19-5-1-7-23-17-19)25-9-3-11-27-13-15-28(16-14-27)12-4-10-26-22(30)20-6-2-8-24-18-20/h1-2,5-8,17-18H,3-4,9-16H2,(H,25,29)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -1.30336  SlogP: 1.0342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231652  Sterimol/B1: 3.08741  Sterimol/B2: 3.22949  Sterimol/B3: 3.44566
  Sterimol/B4: 8.34391  Sterimol/L: 24.7813 
 
 Surface and Volume Properties
  Accessible surface: 764.741  Positive charged surface: 600.136  Negative charged surface: 164.605  Volume: 408.375
  Hydrophobic surface: 643.262  Hydrophilic surface: 121.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02451973
NCID-ZINC05329916