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COMGENEX-ZINC00250783

 MMsINC code: MMs01120823
Type: Neutral
Formula: C21H25N3O
SMILES:   O=C1N(c2ccccc2C)C(=Nc2c1cccc2)C(NCC(C)C)C
InChI:   InChI=1/C21H25N3O/c1-14(2)13-22-16(4)20-23-18-11-7-6-10-17(18)21(25)24(20)19-12-8-5-9-15(19)3/h5-12,14,16,22H,13H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -4.89469  SlogP: 4.31952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187111  Sterimol/B1: 2.33969  Sterimol/B2: 5.37714  Sterimol/B3: 6.46614
  Sterimol/B4: 8.1854  Sterimol/L: 14.6802 
 
 Surface and Volume Properties
  Accessible surface: 603.618  Positive charged surface: 370.65  Negative charged surface: 232.968  Volume: 346.5
  Hydrophobic surface: 512.481  Hydrophilic surface: 91.137
 
 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


MMs01120824
COMGENEX-ZINC00250783