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AURORAFEINCHEMIE-ZINC04029658

 MMsINC code: MMs00463562
Type: Neutral
Formula: C18H23N3O3
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1C1N(C)C(Cc2c1cccc2)(C)C
InChI:   InChI=1/C18H23N3O3/c1-18(2)10-11-8-6-7-9-12(11)14(21(18)5)13-15(22)19(3)17(24)20(4)16(13)23/h6-9,13-14H,10H2,1-5H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -2.57637  SlogP: 1.75627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288656  Sterimol/B1: 3.97985  Sterimol/B2: 4.39582  Sterimol/B3: 4.85341
  Sterimol/B4: 6.43882  Sterimol/L: 12.5552 
 
 Surface and Volume Properties
  Accessible surface: 507.006  Positive charged surface: 366.837  Negative charged surface: 140.17  Volume: 310.375
  Hydrophobic surface: 399.118  Hydrophilic surface: 107.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00463563
AURORAFEINCHEMIE-ZINC04029658