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PUBCHEM-ZINC03689881

 MMsINC code: MMs03043307
Type: Neutral
Formula: C19H26N4O
SMILES:   O(CC)c1ccccc1-n1nc(c2CCNc12)C1CCCN(C1)C
InChI:   InChI=1/C19H26N4O/c1-3-24-17-9-5-4-8-16(17)23-19-15(10-11-20-19)18(21-23)14-7-6-12-22(2)13-14/h4-5,8-9,14,20H,3,6-7,10-13H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -2.72075  SlogP: 3.04817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114179  Sterimol/B1: 2.57239  Sterimol/B2: 3.85627  Sterimol/B3: 4.52858
  Sterimol/B4: 10.8515  Sterimol/L: 14.7677 
 
 Surface and Volume Properties
  Accessible surface: 590.634  Positive charged surface: 461.395  Negative charged surface: 129.239  Volume: 335
  Hydrophobic surface: 528.731  Hydrophilic surface: 61.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03043308
PUBCHEM-ZINC03689881