MMsINC Database Search


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MMsINC code: MMs00079745

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(Nc1ccccc1C(C)C)c1cc(ccc1)C

InChI:

InChI=1/C17H19NO/c1-12(2)15-9-4-5-10-16(15)18-17(19)14-8-6-7-13(3)11-14/h4-12H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6331 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -5.0197	SlogP: 4.37072	Reactive groups: 0

Topological Properties
Globularity: 0.0531863	Sterimol/B1: 3.35198	Sterimol/B2: 3.78708	Sterimol/B3: 4.76586
Sterimol/B4: 5.24476	Sterimol/L: 14.4276

Surface and Volume Properties
Accessible surface: 506.257	Positive charged surface: 300.733	Negative charged surface: 205.524	Volume: 270.25
Hydrophobic surface: 435.652	Hydrophilic surface: 70.605

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