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CHEMDIV-ZINC06917928

 MMsINC code: MMs01062095
Type: Neutral
Formula: C26H39N5O
SMILES:   O=C(NCCCN1CCN(CC1)C1CCCCC1)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C26H39N5O/c1-3-22-23(4-2)29-25-19-20(11-12-24(25)28-22)26(32)27-13-8-14-30-15-17-31(18-16-30)21-9-6-5-7-10-21/h11-12,19,21H,3-10,13-18H2,1-2H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.632 g/mol  logS: -3.47806  SlogP: 3.82474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193382  Sterimol/B1: 2.15148  Sterimol/B2: 2.79254  Sterimol/B3: 4.72747
  Sterimol/B4: 7.62267  Sterimol/L: 24.1825 
 
 Surface and Volume Properties
  Accessible surface: 799.203  Positive charged surface: 612.771  Negative charged surface: 186.432  Volume: 459.5
  Hydrophobic surface: 679.52  Hydrophilic surface: 119.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01062096
CHEMDIV-ZINC06917928