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PUBCHEM-ZINC06896128

 MMsINC code: MMs03893700
Type: Neutral
Formula: C18H23N3O
SMILES:   O(C)c1cc(ccc1)C(N1CCNCC1)c1ccncc1C
InChI:   InChI=1/C18H23N3O/c1-14-13-20-7-6-17(14)18(21-10-8-19-9-11-21)15-4-3-5-16(12-15)22-2/h3-7,12-13,18-19H,8-11H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -1.89272  SlogP: 2.48872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203965  Sterimol/B1: 2.34607  Sterimol/B2: 3.59516  Sterimol/B3: 6.07467
  Sterimol/B4: 8.33685  Sterimol/L: 14.1748 
 
 Surface and Volume Properties
  Accessible surface: 536.6  Positive charged surface: 437.013  Negative charged surface: 99.5871  Volume: 304.25
  Hydrophobic surface: 479.428  Hydrophilic surface: 57.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03893701
PUBCHEM-ZINC06896128