MMsINC Database Search


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MMsINC code: MMs02322644

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(=O)C(NCc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C17H19NO2/c19-17(20)16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-10,16,18H,11-13H2,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.064 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.15236	SlogP: 3.12857	Reactive groups: 0

Topological Properties
Globularity: 0.079036	Sterimol/B1: 2.90926	Sterimol/B2: 3.20872	Sterimol/B3: 3.82582
Sterimol/B4: 7.72954	Sterimol/L: 15.3717

Surface and Volume Properties
Accessible surface: 541.991	Positive charged surface: 320.115	Negative charged surface: 221.877	Volume: 279.75
Hydrophobic surface: 443.245	Hydrophilic surface: 98.746

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.