MMsINC Database Search


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MMsINC code: MMs00607549

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C)c1cc(NC(=O)\C=C\c2ccc(cc2)C(C)C)ccc1

InChI:

InChI=1/C19H21NO2/c1-14(2)16-10-7-15(8-11-16)9-12-19(21)20-17-5-4-6-18(13-17)22-3/h4-14H,1-3H3,(H,20,21)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1729 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -5.41543	SlogP: 4.4705	Reactive groups: 0

Topological Properties
Globularity: 0.0227991	Sterimol/B1: 2.08666	Sterimol/B2: 4.12646	Sterimol/B3: 4.56883
Sterimol/B4: 4.84795	Sterimol/L: 19.1119

Surface and Volume Properties
Accessible surface: 586.155	Positive charged surface: 377.37	Negative charged surface: 208.785	Volume: 310.375
Hydrophobic surface: 491.398	Hydrophilic surface: 94.757

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