MMsINC Database Search


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MMsINC code: MMs01735496

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C/1NC(=O)N\C\1=C/c1cc(n(c1C)-c1ccccc1CC)C

InChI:

InChI=1/C18H19N3O2/c1-4-13-7-5-6-8-16(13)21-11(2)9-14(12(21)3)10-15-17(22)20-18(23)19-15/h5-10H,4H2,1-3H3,(H2,19,20,22,23)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8456 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.94331	SlogP: 2.83681	Reactive groups: 0

Topological Properties
Globularity: 0.165751	Sterimol/B1: 2.43113	Sterimol/B2: 4.03764	Sterimol/B3: 5.34919
Sterimol/B4: 6.70599	Sterimol/L: 15.7414

Surface and Volume Properties
Accessible surface: 540.615	Positive charged surface: 309.631	Negative charged surface: 230.985	Volume: 302.125
Hydrophobic surface: 363.155	Hydrophilic surface: 177.46

Pharmacophoric Properties
Hydrogen bond donors: 2	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.