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COMGENEX-ZINC04589839

 MMsINC code: MMs01150246
Type: Neutral
Formula: C23H29N5O
SMILES:   O=C(NCCN1CCCC1)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1C)C
InChI:   InChI=1/C23H29N5O/c1-17-8-9-18(2)21(15-17)28-22(16-19(25-28)20-7-6-11-26(20)3)23(29)24-10-14-27-12-4-5-13-27/h6-9,11,15-16H,4-5,10,12-14H2,1-3H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -3.62371  SlogP: 3.67944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712784  Sterimol/B1: 2.38733  Sterimol/B2: 2.96646  Sterimol/B3: 6.82913
  Sterimol/B4: 7.76512  Sterimol/L: 18.9789 
 
 Surface and Volume Properties
  Accessible surface: 681.587  Positive charged surface: 459.967  Negative charged surface: 221.621  Volume: 400.25
  Hydrophobic surface: 605.956  Hydrophilic surface: 75.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01150247
COMGENEX-ZINC04589839