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PUBCHEM-ZINC00190838

 MMsINC code: MMs02637938
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9018 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: 0.0362839  Sterimol/B1: 2.98265  Sterimol/B2: 3.66641  Sterimol/B3: 3.93588
  Sterimol/B4: 6.23649  Sterimol/L: 17.8223 
 
 Surface and Volume Properties
  Accessible surface: 623.116  Positive charged surface: 471.418  Negative charged surface: 145.88  Volume: 352.5
  Hydrophobic surface: 572.571  Hydrophilic surface: 50.545
 
 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


MMs02637939
PUBCHEM-ZINC00190838