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PUBCHEM-ZINC06712696

 MMsINC code: MMs03847017
Type: Ionized
Formula: C21H30N3O2+
SMILES:   O(CC)c1cc(ccc1OCC)C([NH+]1CCNCC1)Cc1ncccc1
InChI:   InChI=1/C21H29N3O2/c1-3-25-20-9-8-17(15-21(20)26-4-2)19(24-13-11-22-12-14-24)16-18-7-5-6-10-23-18/h5-10,15,19,22H,3-4,11-14,16H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -2.62705  SlogP: 1.74637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287036  Sterimol/B1: 2.31643  Sterimol/B2: 3.24725  Sterimol/B3: 7.01184
  Sterimol/B4: 10.1129  Sterimol/L: 15.2813 
 
 Surface and Volume Properties
  Accessible surface: 668.482  Positive charged surface: 534.628  Negative charged surface: 133.854  Volume: 375.5
  Hydrophobic surface: 566.727  Hydrophilic surface: 101.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs03847016
PUBCHEM-ZINC06712696