MMsINC Database Search


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MMsINC code: MMs00849946

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(CC)c1ccc(NCc2ccccc2O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2438 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.96488	SlogP: 3.6694	Reactive groups: 0

Topological Properties
Globularity: 0.057983	Sterimol/B1: 2.64191	Sterimol/B2: 3.66913	Sterimol/B3: 4.0063
Sterimol/B4: 4.47445	Sterimol/L: 17.1769

Surface and Volume Properties
Accessible surface: 506.795	Positive charged surface: 322.333	Negative charged surface: 184.463	Volume: 250.375
Hydrophobic surface: 416.801	Hydrophilic surface: 89.994

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.