MMsINC Database Search


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MMsINC code: MMs00623665

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

Oc1cc(ccc1NC=1CC(CC(=O)C=1)(C)C)C

InChI:

InChI=1/C15H19NO2/c1-10-4-5-13(14(18)6-10)16-11-7-12(17)9-15(2,3)8-11/h4-7,16,18H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9605 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -3.34092	SlogP: 3.38552	Reactive groups: 1

Topological Properties
Globularity: 0.123568	Sterimol/B1: 2.82775	Sterimol/B2: 3.80015	Sterimol/B3: 4.46571
Sterimol/B4: 5.78151	Sterimol/L: 13.3634

Surface and Volume Properties
Accessible surface: 477.72	Positive charged surface: 304.785	Negative charged surface: 172.934	Volume: 248.125
Hydrophobic surface: 340.382	Hydrophilic surface: 137.338

Pharmacophoric Properties
Hydrogen bond donors: 2	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.