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CHEMDIV-ZINC06803388

 MMsINC code: MMs01030538
Type: Neutral
Formula: C26H33N3O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCCCN1CCC(CC1)Cc1ccccc1)C
InChI:   InChI=1/C26H33N3O2/c1-28-24-11-6-5-10-22(24)23(25(28)26(30)31)19-27-14-7-15-29-16-12-21(13-17-29)18-20-8-3-2-4-9-20/h2-6,8-11,21,27H,7,12-19H2,1H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -4.3028  SlogP: 4.93647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645553  Sterimol/B1: 2.79695  Sterimol/B2: 4.29026  Sterimol/B3: 4.6503
  Sterimol/B4: 7.95048  Sterimol/L: 20.347 
 
 Surface and Volume Properties
  Accessible surface: 760.207  Positive charged surface: 543.204  Negative charged surface: 212.532  Volume: 434
  Hydrophobic surface: 656.913  Hydrophilic surface: 103.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01030539
CHEMDIV-ZINC06803388