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CHEMBRIDGE-ZINC02182514

 MMsINC code: MMs00703796
Type: Ionized
Formula: C25H28N3O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C25H27N3O/c29-21(18-26-14-16-27(17-15-26)20-8-2-1-3-9-20)19-28-24-12-6-4-10-22(24)23-11-5-7-13-25(23)28/h1-13,21,29H,14-19H2/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.519 g/mol  logS: -4.95702  SlogP: 2.8269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784532  Sterimol/B1: 3.52178  Sterimol/B2: 4.76435  Sterimol/B3: 5.47621
  Sterimol/B4: 6.43904  Sterimol/L: 19.0145 
 
 Surface and Volume Properties
  Accessible surface: 678.852  Positive charged surface: 442.082  Negative charged surface: 226.19  Volume: 402.375
  Hydrophobic surface: 634.269  Hydrophilic surface: 44.583
 
 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:


MMs00703795
CHEMBRIDGE-ZINC02182514