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MMsINC code: MMs02682932

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

OC=1CC(C(C=2C=1C(=O)CC(C=2)(C)C)(C#N)C#N)c1ccccc1

InChI:

InChI=1/C20H18N2O2/c1-19(2)9-15-18(17(24)10-19)16(23)8-14(20(15,11-21)12-22)13-6-4-3-5-7-13/h3-7,9,14,23H,8,10H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.657 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -3.69038	SlogP: 3.94497	Reactive groups: 1

Topological Properties
Globularity: 0.130584	Sterimol/B1: 3.35644	Sterimol/B2: 4.18199	Sterimol/B3: 4.51636
Sterimol/B4: 7.09141	Sterimol/L: 14.753

Surface and Volume Properties
Accessible surface: 530.161	Positive charged surface: 287.131	Negative charged surface: 243.03	Volume: 308
Hydrophobic surface: 324.796	Hydrophilic surface: 205.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02682933
PUBCHEM-ZINC00433035