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PUBCHEM-ZINC06248092

 MMsINC code: MMs03637735
Type: Neutral
Formula: C18H23N3O
SMILES:   O(C)c1cc(ccc1)C(N1CCCNCC1)c1ccncc1
InChI:   InChI=1/C18H23N3O/c1-22-17-5-2-4-16(14-17)18(15-6-9-20-10-7-15)21-12-3-8-19-11-13-21/h2,4-7,9-10,14,18-19H,3,8,11-13H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -1.93402  SlogP: 2.5704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162177  Sterimol/B1: 2.92501  Sterimol/B2: 4.42997  Sterimol/B3: 4.60655
  Sterimol/B4: 7.47413  Sterimol/L: 14.3773 
 
 Surface and Volume Properties
  Accessible surface: 537.567  Positive charged surface: 441.906  Negative charged surface: 95.661  Volume: 307.625
  Hydrophobic surface: 482.555  Hydrophilic surface: 55.012
 
 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


MMs03637736
PUBCHEM-ZINC06248092