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MMsINC code: MMs00438338

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O(C)c1ccc(cc1)CC(CN)c1ccccc1

InChI:

InChI=1/C16H19NO/c1-18-16-9-7-13(8-10-16)11-15(12-17)14-5-3-2-4-6-14/h2-10,15H,11-12,17H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2836 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -2.86558	SlogP: 2.98017	Reactive groups: 0

Topological Properties
Globularity: 0.0842687	Sterimol/B1: 3.51952	Sterimol/B2: 3.56722	Sterimol/B3: 3.91225
Sterimol/B4: 4.66288	Sterimol/L: 16.2973

Surface and Volume Properties
Accessible surface: 498.955	Positive charged surface: 338.3	Negative charged surface: 160.655	Volume: 259.75
Hydrophobic surface: 433.011	Hydrophilic surface: 65.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00438339
ASINEX-ZINC05023221