MMsINC Database Search


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MMsINC code: MMs02683083

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

Oc1ccc(NC(=O)\C(=C\c2ccc(cc2)C(C)C)\C#N)cc1

InChI:

InChI=1/C19H18N2O2/c1-13(2)15-5-3-14(4-6-15)11-16(12-20)19(23)21-17-7-9-18(22)10-8-17/h3-11,13,22H,1-2H3,(H,21,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9489 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.39006	SlogP: 4.06128	Reactive groups: 0

Topological Properties
Globularity: 0.0321266	Sterimol/B1: 2.55196	Sterimol/B2: 2.99992	Sterimol/B3: 4.07521
Sterimol/B4: 5.30222	Sterimol/L: 18.9686

Surface and Volume Properties
Accessible surface: 577.666	Positive charged surface: 336.57	Negative charged surface: 241.096	Volume: 306
Hydrophobic surface: 394.571	Hydrophilic surface: 183.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.