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PUBCHEM-ZINC05422147

 MMsINC code: MMs03264634
Type: Neutral
Formula: C26H40N4
SMILES:   N(C)(C)c1ccc(cc1)C(=NC(CCCN(CC)CC)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C26H40N4/c1-8-30(9-2)20-10-11-21(3)27-26(22-12-16-24(17-13-22)28(4)5)23-14-18-25(19-15-23)29(6)7/h12-19,21H,8-11,20H2,1-7H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.634 g/mol  logS: -4.69034  SlogP: 5.1665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269919  Sterimol/B1: 2.08114  Sterimol/B2: 2.18434  Sterimol/B3: 8.55028
  Sterimol/B4: 12.4491  Sterimol/L: 16.898 
 
 Surface and Volume Properties
  Accessible surface: 785.915  Positive charged surface: 635.151  Negative charged surface: 150.764  Volume: 457.625
  Hydrophobic surface: 719.412  Hydrophilic surface: 66.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03264635
PUBCHEM-ZINC05422147