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CHEMDIV-ZINC06803396

 MMsINC code: MMs01030550
Type: Neutral
Formula: C27H37N3O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCCN(CC(C)C)CC(C)C)Cc1ccccc1
InChI:   InChI=1/C27H37N3O2/c1-20(2)17-29(18-21(3)4)15-14-28-16-24-23-12-8-9-13-25(23)30(26(24)27(31)32)19-22-10-6-5-7-11-22/h5-13,20-21,28H,14-19H2,1-4H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -4.5589  SlogP: 5.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918031  Sterimol/B1: 2.56882  Sterimol/B2: 4.61973  Sterimol/B3: 4.86548
  Sterimol/B4: 9.08782  Sterimol/L: 18.8246 
 
 Surface and Volume Properties
  Accessible surface: 770.388  Positive charged surface: 513.632  Negative charged surface: 252.571  Volume: 461.875
  Hydrophobic surface: 601.731  Hydrophilic surface: 168.657
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01030551
CHEMDIV-ZINC06803396