MMsINC Database Search


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MMsINC code: MMs03493814

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C)c1cc(OC)ccc1C(N)c1ccccc1

InChI:

InChI=1/C15H17NO2/c1-17-12-8-9-13(14(10-12)18-2)15(16)11-6-4-3-5-7-11/h3-10,15H,16H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2328 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.91846	SlogP: 2.8474	Reactive groups: 0

Topological Properties
Globularity: 0.175116	Sterimol/B1: 2.95268	Sterimol/B2: 2.98428	Sterimol/B3: 5.29556
Sterimol/B4: 6.86085	Sterimol/L: 13.4715

Surface and Volume Properties
Accessible surface: 481.325	Positive charged surface: 342.249	Negative charged surface: 139.076	Volume: 250
Hydrophobic surface: 420.948	Hydrophilic surface: 60.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.