MMsINC Database Search


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MMsINC code: MMs01621546

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NCCc1ccccc1)c1cccc(C)c1C

InChI:

InChI=1/C17H19NO/c1-13-7-6-10-16(14(13)2)17(19)18-12-11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2424 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.30822	SlogP: 3.27591	Reactive groups: 0

Topological Properties
Globularity: 0.0438187	Sterimol/B1: 3.12833	Sterimol/B2: 3.64512	Sterimol/B3: 3.65038
Sterimol/B4: 5.65034	Sterimol/L: 17.106

Surface and Volume Properties
Accessible surface: 517.544	Positive charged surface: 313.603	Negative charged surface: 203.941	Volume: 273.125
Hydrophobic surface: 484.893	Hydrophilic surface: 32.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.