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CHEMDIV-ZINC04760910

 MMsINC code: MMs00948350
Type: Neutral
Formula: C26H32N4O2
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCCN1CCCCCC1
InChI:   InChI=1/C26H32N4O2/c1-32-24-14-7-6-13-23(24)29-25-21-12-5-4-11-20(21)22(19-28-25)26(31)27-15-10-18-30-16-8-2-3-9-17-30/h4-7,11-14,19H,2-3,8-10,15-18H2,1H3,(H,27,31)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.568 g/mol  logS: -5.18829  SlogP: 4.9829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214759  Sterimol/B1: 2.22723  Sterimol/B2: 4.43533  Sterimol/B3: 4.60313
  Sterimol/B4: 9.35438  Sterimol/L: 21.2864 
 
 Surface and Volume Properties
  Accessible surface: 765.859  Positive charged surface: 564.776  Negative charged surface: 190.492  Volume: 436.25
  Hydrophobic surface: 708.899  Hydrophilic surface: 56.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs00948351
CHEMDIV-ZINC04760910