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PUBCHEM-ZINC00190829

 MMsINC code: MMs02637936
Type: Neutral
Formula: C21H31N3
SMILES:   n12c3C(N(CC1)CCN(CC)CC)CCCc3c1cc(ccc12)C
InChI:   InChI=1/C21H31N3/c1-4-22(5-2)11-12-23-13-14-24-19-10-9-16(3)15-18(19)17-7-6-8-20(23)21(17)24/h9-10,15,20H,4-8,11-14H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.5 g/mol  logS: -3.35564  SlogP: 4.34639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728647  Sterimol/B1: 2.50239  Sterimol/B2: 5.02694  Sterimol/B3: 5.20078
  Sterimol/B4: 6.10844  Sterimol/L: 17.9232 
 
 Surface and Volume Properties
  Accessible surface: 620.364  Positive charged surface: 469.014  Negative charged surface: 145.611  Volume: 353.5
  Hydrophobic surface: 569.558  Hydrophilic surface: 50.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02637937
PUBCHEM-ZINC00190829