MMsINC Database Search


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MMsINC code: MMs02178719

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

OC(=O)C(C(CC(=O)c1ccccc1)c1ccccc1)CN

InChI:

InChI=1/C18H19NO3/c19-12-16(18(21)22)15(13-7-3-1-4-8-13)11-17(20)14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,21,22)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4856 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -2.71932	SlogP: 2.7027	Reactive groups: 0

Topological Properties
Globularity: 0.140388	Sterimol/B1: 2.17613	Sterimol/B2: 3.36078	Sterimol/B3: 5.02106
Sterimol/B4: 7.30948	Sterimol/L: 14.5523

Surface and Volume Properties
Accessible surface: 531.047	Positive charged surface: 327.779	Negative charged surface: 203.268	Volume: 289.875
Hydrophobic surface: 392.888	Hydrophilic surface: 138.159

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.