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PUBCHEM-ZINC06069477

 MMsINC code: MMs03522374
Type: Neutral
Formula: C23H28N4O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3C)c(ncc1)NCCCN(C)C)C
InChI:   InChI=1/C23H28N4O/c1-14-17-9-11-25-23(24-10-6-12-27(3)4)21(17)15(2)20-18-13-16(28-5)7-8-19(18)26-22(14)20/h7-9,11,13,26H,6,10,12H2,1-5H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -5.03335  SlogP: 4.85834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019065  Sterimol/B1: 2.49522  Sterimol/B2: 3.20508  Sterimol/B3: 3.2276
  Sterimol/B4: 11.6797  Sterimol/L: 17.6932 
 
 Surface and Volume Properties
  Accessible surface: 671.532  Positive charged surface: 507.617  Negative charged surface: 141.873  Volume: 383.125
  Hydrophobic surface: 623.347  Hydrophilic surface: 48.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03522375
PUBCHEM-ZINC06069477