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CHEMDIV-ZINC01208700

 MMsINC code: MMs00864322
Type: Neutral
Formula: C23H37N3
SMILES:   N1(CCN(CC1)C1CCN(CC1)Cc1ccccc1)C1CCCCCC1
InChI:   InChI=1/C23H37N3/c1-2-7-11-22(10-6-1)25-16-18-26(19-17-25)23-12-14-24(15-13-23)20-21-8-4-3-5-9-21/h3-5,8-9,22-23H,1-2,6-7,10-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.57 g/mol  logS: -3.73969  SlogP: 4.2578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521179  Sterimol/B1: 2.38541  Sterimol/B2: 3.59909  Sterimol/B3: 4.04121
  Sterimol/B4: 6.50109  Sterimol/L: 19.6516 
 
 Surface and Volume Properties
  Accessible surface: 657.923  Positive charged surface: 518.22  Negative charged surface: 139.703  Volume: 390.375
  Hydrophobic surface: 649.866  Hydrophilic surface: 8.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00864323
CHEMDIV-ZINC01208700