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PUBCHEM-ZINC05139264

 MMsINC code: MMs03211244
Type: Neutral
Formula: C21H30N4O
SMILES:   Oc1cc2c3c(n(c2cc1)C)c(cnc3NCCCCN(CC)CC)C
InChI:   InChI=1/C21H30N4O/c1-5-25(6-2)12-8-7-11-22-21-19-17-13-16(26)9-10-18(17)24(4)20(19)15(3)14-23-21/h9-10,13-14,26H,5-8,11-12H2,1-4H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -3.01942  SlogP: 4.63362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028649  Sterimol/B1: 2.21724  Sterimol/B2: 4.99766  Sterimol/B3: 5.16873
  Sterimol/B4: 7.27377  Sterimol/L: 18.2665 
 
 Surface and Volume Properties
  Accessible surface: 675.221  Positive charged surface: 500.816  Negative charged surface: 163.527  Volume: 372.625
  Hydrophobic surface: 556.012  Hydrophilic surface: 119.209
 
 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


MMs03211245
PUBCHEM-ZINC05139264