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PUBCHEM-ZINC02765184

 MMsINC code: MMs02919944
Type: Neutral
Formula: C28H33N3
SMILES:   n1(c2c(cc(cc2)CN2CCN(CC2)Cc2ccc(cc2)CC)c2c1cccc2)CC
InChI:   InChI=1/C28H33N3/c1-3-22-9-11-23(12-10-22)20-29-15-17-30(18-16-29)21-24-13-14-28-26(19-24)25-7-5-6-8-27(25)31(28)4-2/h5-14,19H,3-4,15-18,20-21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.593 g/mol  logS: -6.4179  SlogP: 6.49377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712353  Sterimol/B1: 2.99087  Sterimol/B2: 3.43818  Sterimol/B3: 5.16071
  Sterimol/B4: 8.30691  Sterimol/L: 20.4279 
 
 Surface and Volume Properties
  Accessible surface: 756.765  Positive charged surface: 517.697  Negative charged surface: 227.496  Volume: 444.125
  Hydrophobic surface: 697.276  Hydrophilic surface: 59.489
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02919945
PUBCHEM-ZINC02765184