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COMGENEX-ZINC00250791

 MMsINC code: MMs01120827
Type: Neutral
Formula: C18H19N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NC)C)c1cc(ccc1)C
InChI:   InChI=1/C18H19N3O/c1-12-7-6-8-14(11-12)21-17(13(2)19-3)20-16-10-5-4-9-15(16)18(21)22/h4-11,13,19H,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -4.47739  SlogP: 3.29332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174318  Sterimol/B1: 2.32172  Sterimol/B2: 2.99177  Sterimol/B3: 6.05322
  Sterimol/B4: 7.53341  Sterimol/L: 14.1005 
 
 Surface and Volume Properties
  Accessible surface: 536.92  Positive charged surface: 347.449  Negative charged surface: 189.471  Volume: 298.375
  Hydrophobic surface: 462.062  Hydrophilic surface: 74.858
 
 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


MMs01120828
COMGENEX-ZINC00250791