MMsINC Database Search


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MMsINC code: MMs02347463

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

OC(CC(N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H17NO/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10,14-15,17H,11,16H2/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7793 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.81693	SlogP: 3.0011	Reactive groups: 0

Topological Properties
Globularity: 0.135822	Sterimol/B1: 2.34494	Sterimol/B2: 3.39119	Sterimol/B3: 4.1885
Sterimol/B4: 5.26598	Sterimol/L: 14.2142

Surface and Volume Properties
Accessible surface: 473.748	Positive charged surface: 272.285	Negative charged surface: 201.463	Volume: 242.75
Hydrophobic surface: 391.479	Hydrophilic surface: 82.269

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.