MMsINC Database Search


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MMsINC code: MMs01885623

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O1CCOc2c1cc(cc2)CC(N)c1ccccc1

InChI:

InChI=1/C16H17NO2/c17-14(13-4-2-1-3-5-13)10-12-6-7-15-16(11-12)19-9-8-18-15/h1-7,11,14H,8-10,17H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5746 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.12877	SlogP: 2.79577	Reactive groups: 0

Topological Properties
Globularity: 0.0332228	Sterimol/B1: 2.70713	Sterimol/B2: 3.5418	Sterimol/B3: 3.57441
Sterimol/B4: 5.01544	Sterimol/L: 16.2304

Surface and Volume Properties
Accessible surface: 493.134	Positive charged surface: 322.901	Negative charged surface: 170.233	Volume: 254.875
Hydrophobic surface: 432.625	Hydrophilic surface: 60.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01885624
IBS-ZINC04366280