MMsINC Database Search


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MMsINC code: MMs01122768

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(NC1CC1)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C20H19N3O/c1-14-7-11-17(12-8-14)23-19(20(24)21-16-9-10-16)13-18(22-23)15-5-3-2-4-6-15/h2-8,11-13,16H,9-10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7012 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.25932	SlogP: 3.73992	Reactive groups: 0

Topological Properties
Globularity: 0.0397517	Sterimol/B1: 2.28205	Sterimol/B2: 2.9537	Sterimol/B3: 3.10055
Sterimol/B4: 10.6547	Sterimol/L: 16.1383

Surface and Volume Properties
Accessible surface: 605.183	Positive charged surface: 351.634	Negative charged surface: 253.549	Volume: 321
Hydrophobic surface: 513.104	Hydrophilic surface: 92.079

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.