MMsINC Database Search


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MMsINC code: MMs01618226

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC(=O)Nc1ccccc1C(CC)C)c1ccc(cc1)C#N

InChI:

InChI=1/C19H20N2O2/c1-3-14(2)17-6-4-5-7-18(17)21-19(22)13-23-16-10-8-15(12-20)9-11-16/h4-11,14H,3,13H2,1-2H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3309 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -5.48875	SlogP: 4.08928	Reactive groups: 0

Topological Properties
Globularity: 0.0349993	Sterimol/B1: 1.969	Sterimol/B2: 2.62668	Sterimol/B3: 4.55843
Sterimol/B4: 8.97009	Sterimol/L: 17.5272

Surface and Volume Properties
Accessible surface: 597.874	Positive charged surface: 351.654	Negative charged surface: 246.22	Volume: 314.5
Hydrophobic surface: 436.3	Hydrophilic surface: 161.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.