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COMGENEX-ZINC04346083

 MMsINC code: MMs01131506
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCOC)CC)c1cc(ccc1)C
InChI:   InChI=1/C21H25N3O2/c1-4-18(22-12-13-26-3)20-23-19-11-6-5-10-17(19)21(25)24(20)16-9-7-8-15(2)14-16/h5-11,14,18,22H,4,12-13H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.8218  SlogP: 3.70002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185553  Sterimol/B1: 2.53636  Sterimol/B2: 5.85545  Sterimol/B3: 6.7817
  Sterimol/B4: 7.59059  Sterimol/L: 14.7476 
 
 Surface and Volume Properties
  Accessible surface: 627.611  Positive charged surface: 437.914  Negative charged surface: 189.697  Volume: 357.625
  Hydrophobic surface: 564.366  Hydrophilic surface: 63.245
 
 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


MMs01131507
COMGENEX-ZINC04346083