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PUBCHEM-ZINC05648365

 MMsINC code: MMs03334937
Type: Neutral
Formula: C21H32N2
SMILES:   N12C(CCC1)C(N(CC2)Cc1ccccc1C)C1CCCCC1
InChI:   InChI=1/C21H32N2/c1-17-8-5-6-11-19(17)16-23-15-14-22-13-7-12-20(22)21(23)18-9-3-2-4-10-18/h5-6,8,11,18,20-21H,2-4,7,9-10,12-16H2,1H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.501 g/mol  logS: -4.50373  SlogP: 4.49032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186949  Sterimol/B1: 2.2729  Sterimol/B2: 4.88465  Sterimol/B3: 6.16137
  Sterimol/B4: 6.63958  Sterimol/L: 13.9206 
 
 Surface and Volume Properties
  Accessible surface: 566.873  Positive charged surface: 430.377  Negative charged surface: 136.496  Volume: 339.75
  Hydrophobic surface: 563.119  Hydrophilic surface: 3.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03334938
PUBCHEM-ZINC05648365