MMsINC Database Search


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MMsINC code: MMs00611635

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C/1N(c2ccccc2)C(=O)N\C\1=C\c1cc(n(CC)c1C)C

InChI:

InChI=1/C18H19N3O2/c1-4-20-12(2)10-14(13(20)3)11-16-17(22)21(18(23)19-16)15-8-6-5-7-9-15/h5-11H,4H2,1-3H3,(H,19,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4241 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.48884	SlogP: 3.48854	Reactive groups: 0

Topological Properties
Globularity: 0.0383559	Sterimol/B1: 2.89998	Sterimol/B2: 3.63248	Sterimol/B3: 4.13841
Sterimol/B4: 5.64127	Sterimol/L: 16.7452

Surface and Volume Properties
Accessible surface: 554.343	Positive charged surface: 340.514	Negative charged surface: 213.828	Volume: 303.5
Hydrophobic surface: 440.917	Hydrophilic surface: 113.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.