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CHEMDIV-ZINC06899876

 MMsINC code: MMs01058391
Type: Neutral
Formula: C22H29N7O
SMILES:   O(C)c1ccc(N2CCN(CC2)CCNc2ncnc3n4CCCCc4nc23)cc1
InChI:   InChI=1/C22H29N7O/c1-30-18-7-5-17(6-8-18)28-14-12-27(13-15-28)11-9-23-21-20-22(25-16-24-21)29-10-3-2-4-19(29)26-20/h5-8,16H,2-4,9-15H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.522 g/mol  logS: -3.71176  SlogP: 2.67167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225396  Sterimol/B1: 2.42702  Sterimol/B2: 4.47337  Sterimol/B3: 4.6642
  Sterimol/B4: 4.88212  Sterimol/L: 24.3559 
 
 Surface and Volume Properties
  Accessible surface: 722.217  Positive charged surface: 599.613  Negative charged surface: 122.604  Volume: 398.625
  Hydrophobic surface: 598.318  Hydrophilic surface: 123.899
 
 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


MMs01058392
CHEMDIV-ZINC06899876