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PUBCHEM-ZINC00182768

 MMsINC code: MMs02637253
Type: Neutral
Formula: C21H30N2O
SMILES:   O(C)c1cc(N2CCN(CC2)C2C3CC4CC2CC(C3)C4)ccc1
InChI:   InChI=1/C21H30N2O/c1-24-20-4-2-3-19(14-20)22-5-7-23(8-6-22)21-17-10-15-9-16(12-17)13-18(21)11-15/h2-4,14-18,21H,5-13H2,1H3/t15-,16+,17-,18+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.484 g/mol  logS: -4.11044  SlogP: 3.6419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684184  Sterimol/B1: 2.70633  Sterimol/B2: 3.95454  Sterimol/B3: 3.96094
  Sterimol/B4: 5.43399  Sterimol/L: 17.4814 
 
 Surface and Volume Properties
  Accessible surface: 564.695  Positive charged surface: 457.991  Negative charged surface: 106.703  Volume: 335.625
  Hydrophobic surface: 543.206  Hydrophilic surface: 21.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02637254
PUBCHEM-ZINC00182768