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CHEMBRIDGE-ZINC02674795

 MMsINC code: MMs00713097
Type: Ionized
Formula: C21H30N3O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1)CCC
InChI:   InChI=1/C21H29N3O2/c1-2-5-18-7-9-20(10-8-18)26-17-19(25)16-23-12-14-24(15-13-23)21-6-3-4-11-22-21/h3-4,6-11,19,25H,2,5,12-17H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -3.53429  SlogP: 1.17887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209437  Sterimol/B1: 2.99992  Sterimol/B2: 3.36911  Sterimol/B3: 3.97339
  Sterimol/B4: 4.60513  Sterimol/L: 23.6919 
 
 Surface and Volume Properties
  Accessible surface: 689.654  Positive charged surface: 526.79  Negative charged surface: 162.864  Volume: 376
  Hydrophobic surface: 595.765  Hydrophilic surface: 93.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00713096
CHEMBRIDGE-ZINC02674795