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CHEMDIV-ZINC06858151

 MMsINC code: MMs01047682
Type: Neutral
Formula: C27H37N3O
SMILES:   O=C(NCCCN(CCCC)C)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C27H37N3O/c1-4-5-18-29(3)19-8-17-28-27(31)16-15-24-21-30(26-10-7-6-9-25(24)26)20-23-13-11-22(2)12-14-23/h6-7,9-14,21H,4-5,8,15-20H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.613 g/mol  logS: -5.04399  SlogP: 5.43519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024756  Sterimol/B1: 3.80763  Sterimol/B2: 3.81069  Sterimol/B3: 5.43379
  Sterimol/B4: 5.77359  Sterimol/L: 26.7999 
 
 Surface and Volume Properties
  Accessible surface: 817.572  Positive charged surface: 592.405  Negative charged surface: 220.585  Volume: 457.75
  Hydrophobic surface: 725.321  Hydrophilic surface: 92.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01047683
CHEMDIV-ZINC06858151