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COMGENEX-ZINC06722239

 MMsINC code: MMs01192886
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C(NCCN1CCCC1)CC(CCc1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H33N3O/c1-28-20-24(23-11-5-6-12-25(23)28)22(14-13-21-9-3-2-4-10-21)19-26(30)27-15-18-29-16-7-8-17-29/h2-6,9-12,20,22H,7-8,13-19H2,1H3,(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -4.64118  SlogP: 4.85597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851678  Sterimol/B1: 2.30517  Sterimol/B2: 3.72395  Sterimol/B3: 7.78005
  Sterimol/B4: 8.54908  Sterimol/L: 20.4886 
 
 Surface and Volume Properties
  Accessible surface: 752.108  Positive charged surface: 553.298  Negative charged surface: 198.249  Volume: 429.125
  Hydrophobic surface: 714.053  Hydrophilic surface: 38.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01192887
COMGENEX-ZINC06722239