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CHEMBRIDGE-ZINC01135750

 MMsINC code: MMs00668475
Type: Ionized
Formula: C24H32N3O+
SMILES:   OC(Cn1c2c(cccc2)c(C)c1C)C[NH+]1CCN(CC1)c1ccc(cc1)C
InChI:   InChI=1/C24H31N3O/c1-18-8-10-21(11-9-18)26-14-12-25(13-15-26)16-22(28)17-27-20(3)19(2)23-6-4-5-7-24(23)27/h4-11,22,28H,12-17H2,1-3H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.54 g/mol  logS: -4.05812  SlogP: 2.59896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656201  Sterimol/B1: 3.45382  Sterimol/B2: 4.50872  Sterimol/B3: 4.56358
  Sterimol/B4: 6.17917  Sterimol/L: 20.1619 
 
 Surface and Volume Properties
  Accessible surface: 696.412  Positive charged surface: 483.574  Negative charged surface: 207.969  Volume: 408.375
  Hydrophobic surface: 642.681  Hydrophilic surface: 53.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00668474
CHEMBRIDGE-ZINC01135750