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PUBCHEM-ZINC03874854

 MMsINC code: MMs03082615
Type: Ionized
Formula: C21H29IN3O+
SMILES:   Ic1ccc(cc1)C[NH+]1CCC(N(C)c2ncccc2OC(C)C)CC1
InChI:   InChI=1/C21H28IN3O/c1-16(2)26-20-5-4-12-23-21(20)24(3)19-10-13-25(14-11-19)15-17-6-8-18(22)9-7-17/h4-9,12,16,19H,10-11,13-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.387 g/mol  logS: -4.25551  SlogP: 3.4235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133565  Sterimol/B1: 2.23211  Sterimol/B2: 4.74727  Sterimol/B3: 6.18513
  Sterimol/B4: 7.66676  Sterimol/L: 18.2615 
 
 Surface and Volume Properties
  Accessible surface: 683.207  Positive charged surface: 451.711  Negative charged surface: 231.496  Volume: 401
  Hydrophobic surface: 617.903  Hydrophilic surface: 65.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03082614
PUBCHEM-ZINC03874854