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COMGENEX-ZINC05073641

 MMsINC code: MMs01172792
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C1N(CC)C(=Nc2c1cccc2)C(NCC(C)C)CC
InChI:   InChI=1/C17H25N3O/c1-5-14(18-11-12(3)4)16-19-15-10-8-7-9-13(15)17(21)20(16)6-2/h7-10,12,14,18H,5-6,11H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -3.43934  SlogP: 3.2165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181212  Sterimol/B1: 2.5306  Sterimol/B2: 2.56682  Sterimol/B3: 5.82595
  Sterimol/B4: 7.26837  Sterimol/L: 15.4274 
 
 Surface and Volume Properties
  Accessible surface: 547.96  Positive charged surface: 362.531  Negative charged surface: 185.429  Volume: 304
  Hydrophobic surface: 427.304  Hydrophilic surface: 120.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01172793
COMGENEX-ZINC05073641