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CHEMDIV-ZINC04134215

 MMsINC code: MMs00928506
Type: Neutral
Formula: C23H37N3
SMILES:   N1(CCN(CC1)C1CCN(CC1)Cc1ccccc1)C1CC(CCC1)C
InChI:   InChI=1/C23H37N3/c1-20-6-5-9-23(18-20)26-16-14-25(15-17-26)22-10-12-24(13-11-22)19-21-7-3-2-4-8-21/h2-4,7-8,20,22-23H,5-6,9-19H2,1H3/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.57 g/mol  logS: -3.73969  SlogP: 4.1137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803675  Sterimol/B1: 2.68211  Sterimol/B2: 2.86928  Sterimol/B3: 5.64315
  Sterimol/B4: 6.90219  Sterimol/L: 18.0402 
 
 Surface and Volume Properties
  Accessible surface: 667.235  Positive charged surface: 529.075  Negative charged surface: 138.159  Volume: 391.875
  Hydrophobic surface: 637.558  Hydrophilic surface: 29.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00928507
CHEMDIV-ZINC04134215