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PUBCHEM-ZINC03740661

 MMsINC code: MMs03066446
Type: Neutral
Formula: C23H28N4
SMILES:   [nH]1c2c(cccc2C(C)C)c(CCCCN)c1-c1nc2c(n1C)cccc2
InChI:   InChI=1/C23H28N4/c1-15(2)16-10-8-11-17-18(9-6-7-14-24)22(26-21(16)17)23-25-19-12-4-5-13-20(19)27(23)3/h4-5,8,10-13,15,26H,6-7,9,14,24H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.505 g/mol  logS: -5.96379  SlogP: 5.48557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692368  Sterimol/B1: 2.26474  Sterimol/B2: 4.84057  Sterimol/B3: 6.50254
  Sterimol/B4: 6.93639  Sterimol/L: 15.2298 
 
 Surface and Volume Properties
  Accessible surface: 667.254  Positive charged surface: 462.077  Negative charged surface: 199.993  Volume: 381
  Hydrophobic surface: 551.269  Hydrophilic surface: 115.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066447
PUBCHEM-ZINC03740661