MMsINC Database Search


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MMsINC code: MMs00474958

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1N\C(=C/c2ccccc2)\C(=O)NC1CC(C)C

InChI:

InChI=1/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4362 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.98321	SlogP: 1.6882	Reactive groups: 0

Topological Properties
Globularity: 0.0715607	Sterimol/B1: 2.1058	Sterimol/B2: 2.65509	Sterimol/B3: 4.28543
Sterimol/B4: 6.8543	Sterimol/L: 14.3102

Surface and Volume Properties
Accessible surface: 491.164	Positive charged surface: 301.987	Negative charged surface: 189.177	Volume: 254.75
Hydrophobic surface: 342.837	Hydrophilic surface: 148.327

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.