MMsINC Database Search


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MMsINC code: MMs00774941

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(=O)c1ccc(cc1)CNCc1ccc(cc1)CC

InChI:

InChI=1/C17H19NO2/c1-2-13-3-5-14(6-4-13)11-18-12-15-7-9-16(10-8-15)17(19)20/h3-10,18H,2,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9361 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.85182	SlogP: 3.76977	Reactive groups: 0

Topological Properties
Globularity: 0.0767519	Sterimol/B1: 3.29316	Sterimol/B2: 3.72501	Sterimol/B3: 3.83004
Sterimol/B4: 4.7749	Sterimol/L: 18.0229

Surface and Volume Properties
Accessible surface: 552.462	Positive charged surface: 346.49	Negative charged surface: 205.973	Volume: 281.625
Hydrophobic surface: 408.102	Hydrophilic surface: 144.36

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.