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COMGENEX-ZINC04708128

 MMsINC code: MMs01153352
Type: Neutral
Formula: C24H34N6O
SMILES:   O=C(NCCCC)N1Cc2c(nc(nc2N2CCN(CC2)CC)-c2ccccc2)CC1
InChI:   InChI=1/C24H34N6O/c1-3-5-12-25-24(31)30-13-11-21-20(18-30)23(29-16-14-28(4-2)15-17-29)27-22(26-21)19-9-7-6-8-10-19/h6-10H,3-5,11-18H2,1-2H3,(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.577 g/mol  logS: -4.84836  SlogP: 3.41967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113514  Sterimol/B1: 2.30311  Sterimol/B2: 6.12346  Sterimol/B3: 6.393
  Sterimol/B4: 8.51411  Sterimol/L: 19.3123 
 
 Surface and Volume Properties
  Accessible surface: 762.092  Positive charged surface: 573.511  Negative charged surface: 183.307  Volume: 433.375
  Hydrophobic surface: 648.626  Hydrophilic surface: 113.466
 
 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


MMs01153353
COMGENEX-ZINC04708128