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PUBCHEM-ZINC06026587

 MMsINC code: MMs03501483
Type: Neutral
Formula: C19H25N3O2
SMILES:   O(CC)c1cc(ccc1OC)C(N1CCNCC1)c1ncccc1
InChI:   InChI=1/C19H25N3O2/c1-3-24-18-14-15(7-8-17(18)23-2)19(16-6-4-5-9-21-16)22-12-10-20-11-13-22/h4-9,14,19-20H,3,10-13H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -2.26276  SlogP: 2.579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325925  Sterimol/B1: 2.44848  Sterimol/B2: 5.6248  Sterimol/B3: 6.26686
  Sterimol/B4: 7.76647  Sterimol/L: 13.9937 
 
 Surface and Volume Properties
  Accessible surface: 606.842  Positive charged surface: 492.806  Negative charged surface: 114.036  Volume: 334.5
  Hydrophobic surface: 535.86  Hydrophilic surface: 70.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03501484
PUBCHEM-ZINC06026587