MMsINC Database Search


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MMsINC code: MMs01623223

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C(C(=O)Nc1c(cccc1C)CC)C)c1ccc(cc1)C#N

InChI:

InChI=1/C19H20N2O2/c1-4-16-7-5-6-13(2)18(16)21-19(22)14(3)23-17-10-8-15(12-20)9-11-17/h5-11,14H,4H2,1-3H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.964 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.94599	SlogP: 3.83507	Reactive groups: 0

Topological Properties
Globularity: 0.0560147	Sterimol/B1: 2.5675	Sterimol/B2: 2.82673	Sterimol/B3: 4.3409
Sterimol/B4: 7.54997	Sterimol/L: 17.9257

Surface and Volume Properties
Accessible surface: 567.285	Positive charged surface: 324.039	Negative charged surface: 243.245	Volume: 313.875
Hydrophobic surface: 426.044	Hydrophilic surface: 141.241

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.