MMsINC Database Search


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MMsINC code: MMs02654277

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(NC1CC1)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7674 kcal/mol

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

Topological Properties
Globularity: 0.0600346	Sterimol/B1: 2.29248	Sterimol/B2: 2.41818	Sterimol/B3: 4.5135
Sterimol/B4: 11.9086	Sterimol/L: 14.4862

Surface and Volume Properties
Accessible surface: 605.095	Positive charged surface: 348.578	Negative charged surface: 256.516	Volume: 322.875
Hydrophobic surface: 513.5	Hydrophilic surface: 91.595

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.