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PUBCHEM-ZINC03644720

 MMsINC code: MMs03032502
Type: Neutral
Formula: C20H28N4O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(cnc3NCCCN(CC)CC)C
InChI:   InChI=1/C20H28N4O/c1-5-24(6-2)11-7-10-21-20-18-16-12-15(25-4)8-9-17(16)23-19(18)14(3)13-22-20/h8-9,12-13,23H,5-7,10-11H2,1-4H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -3.33597  SlogP: 4.17692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393557  Sterimol/B1: 2.18166  Sterimol/B2: 5.24256  Sterimol/B3: 5.57533
  Sterimol/B4: 8.535  Sterimol/L: 16.1768 
 
 Surface and Volume Properties
  Accessible surface: 658.079  Positive charged surface: 493.005  Negative charged surface: 153.702  Volume: 356.5
  Hydrophobic surface: 564.176  Hydrophilic surface: 93.903
 
 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


MMs03032503
PUBCHEM-ZINC03644720