MMsINC Database Search


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MMsINC code: MMs00542685

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

Oc1cc(ccc1)C1C2C(=NC(C)=C1C#N)CC(CC2=O)(C)C

InChI:

InChI=1/C19H20N2O2/c1-11-14(10-20)17(12-5-4-6-13(22)7-12)18-15(21-11)8-19(2,3)9-16(18)23/h4-7,17-18,22H,8-9H2,1-3H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0748 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.70589	SlogP: 3.73328	Reactive groups: 0

Topological Properties
Globularity: 0.156039	Sterimol/B1: 1.969	Sterimol/B2: 3.86078	Sterimol/B3: 4.16994
Sterimol/B4: 8.20333	Sterimol/L: 13.6632

Surface and Volume Properties
Accessible surface: 541.248	Positive charged surface: 326.5	Negative charged surface: 214.748	Volume: 306.875
Hydrophobic surface: 360.971	Hydrophilic surface: 180.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00542687
CHEMBLOCK-ZINC04123534