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PUBCHEM-ZINC02633245

 MMsINC code: MMs02907975
Type: Neutral
Formula: C18H25N3O
SMILES:   O(C)c1ccc(cc1)C(N(C)C)CNCCc1ccncc1
InChI:   InChI=1/C18H25N3O/c1-21(2)18(16-4-6-17(22-3)7-5-16)14-20-13-10-15-8-11-19-12-9-15/h4-9,11-12,18,20H,10,13-14H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -1.64488  SlogP: 2.62067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920611  Sterimol/B1: 2.34548  Sterimol/B2: 4.02633  Sterimol/B3: 5.65539
  Sterimol/B4: 6.22003  Sterimol/L: 17.5449 
 
 Surface and Volume Properties
  Accessible surface: 591.316  Positive charged surface: 481.083  Negative charged surface: 110.233  Volume: 318.375
  Hydrophobic surface: 552.101  Hydrophilic surface: 39.215
 
 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


MMs02907976
PUBCHEM-ZINC02633245