MMsINC Database Search


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MMsINC code: MMs00725556

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CCCNC(=O)c1ccccc1-c1ccccc1)C

InChI:

InChI=1/C17H19NO2/c1-20-13-7-12-18-17(19)16-11-6-5-10-15(16)14-8-3-2-4-9-14/h2-6,8-11H,7,12-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0253 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.3018	SlogP: 3.1199	Reactive groups: 0

Topological Properties
Globularity: 0.0411688	Sterimol/B1: 3.13399	Sterimol/B2: 3.42552	Sterimol/B3: 5.39925
Sterimol/B4: 6.60366	Sterimol/L: 15.6502

Surface and Volume Properties
Accessible surface: 546.346	Positive charged surface: 381.592	Negative charged surface: 162.012	Volume: 279.25
Hydrophobic surface: 514.082	Hydrophilic surface: 32.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.