MMsINC Database Search


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MMsINC code: MMs03532767

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

Oc1ccc(cc1)CN(CCCO)c1ccccc1

InChI:

InChI=1/C16H19NO2/c18-12-4-11-17(15-5-2-1-3-6-15)13-14-7-9-16(19)10-8-14/h1-3,5-10,18-19H,4,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1368 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.71747	SlogP: 3.0476	Reactive groups: 0

Topological Properties
Globularity: 0.110255	Sterimol/B1: 2.53576	Sterimol/B2: 2.8561	Sterimol/B3: 4.00559
Sterimol/B4: 8.77307	Sterimol/L: 13.9682

Surface and Volume Properties
Accessible surface: 504.698	Positive charged surface: 321.562	Negative charged surface: 183.135	Volume: 266.75
Hydrophobic surface: 385.947	Hydrophilic surface: 118.751

Pharmacophoric Properties
Hydrogen bond donors: 2	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.