MMsINC Database Search


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MMsINC code: MMs03377630

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(=O)CCc1ccc(cc1)-c1ccccc1CCN

InChI:

InChI=1/C17H19NO2/c18-12-11-14-3-1-2-4-16(14)15-8-5-13(6-9-15)7-10-17(19)20/h1-6,8-9H,7,10-12,18H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1815 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.45044	SlogP: 2.87194	Reactive groups: 0

Topological Properties
Globularity: 0.0726531	Sterimol/B1: 3.25498	Sterimol/B2: 3.45278	Sterimol/B3: 3.86659
Sterimol/B4: 7.28135	Sterimol/L: 16.2388

Surface and Volume Properties
Accessible surface: 525.589	Positive charged surface: 338.307	Negative charged surface: 184.79	Volume: 275.5
Hydrophobic surface: 361.62	Hydrophilic surface: 163.969

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