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PUBCHEM-ZINC05286549

 MMsINC code: MMs03233681
Type: Neutral
Formula: C24H24N4O
SMILES:   O1CCN(CC1)CCn1c2c(nc1\N=C\c1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C24H24N4O/c1-2-9-21-19(6-1)7-5-8-20(21)18-25-24-26-22-10-3-4-11-23(22)28(24)13-12-27-14-16-29-17-15-27/h1-11,18H,12-17H2/b25-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -6.29232  SlogP: 4.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636425  Sterimol/B1: 2.16213  Sterimol/B2: 4.50446  Sterimol/B3: 5.46778
  Sterimol/B4: 8.10469  Sterimol/L: 15.9424 
 
 Surface and Volume Properties
  Accessible surface: 638.444  Positive charged surface: 415.047  Negative charged surface: 213.016  Volume: 383.375
  Hydrophobic surface: 580.228  Hydrophilic surface: 58.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs03233682
PUBCHEM-ZINC05286549