MMsINC Database Search


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MMsINC code: MMs02550761

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)c1ccc(cc1)CNC(C)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-12(14-5-3-2-4-6-14)17-11-13-7-9-15(10-8-13)16(18)19/h2-10,12,17H,11H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0735 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.18989	SlogP: 3.5975	Reactive groups: 0

Topological Properties
Globularity: 0.0942639	Sterimol/B1: 2.25239	Sterimol/B2: 2.84074	Sterimol/B3: 4.38647
Sterimol/B4: 6.41705	Sterimol/L: 15.9106

Surface and Volume Properties
Accessible surface: 516.888	Positive charged surface: 299.436	Negative charged surface: 217.451	Volume: 260.625
Hydrophobic surface: 387.292	Hydrophilic surface: 129.596

Pharmacophoric Properties
Hydrogen bond donors: 3	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.