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PUBCHEM-ZINC05286552

 MMsINC code: MMs03233684
Type: Neutral
Formula: C25H24N4O
SMILES:   O1CCN(CC1)CCN1c2c(-n3cc(nc13)-c1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C25H24N4O/c1-2-8-20-19(6-1)7-5-9-21(20)22-18-29-24-11-4-3-10-23(24)28(25(29)26-22)13-12-27-14-16-30-17-15-27/h1-11,18H,12-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -6.87691  SlogP: 4.4762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101678  Sterimol/B1: 2.63022  Sterimol/B2: 2.92365  Sterimol/B3: 6.18573
  Sterimol/B4: 10.5289  Sterimol/L: 16.5705 
 
 Surface and Volume Properties
  Accessible surface: 677.963  Positive charged surface: 441.608  Negative charged surface: 225.216  Volume: 393
  Hydrophobic surface: 631.663  Hydrophilic surface: 46.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03233685
PUBCHEM-ZINC05286552