MMsINC Database Search


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MMsINC code: MMs00777788

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)CNCCOC

InChI:

InChI=1/C17H21NO2/c1-19-11-10-18-13-16-8-5-9-17(12-16)20-14-15-6-3-2-4-7-15/h2-9,12,18H,10-11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7897 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.0863	SlogP: 3.5344	Reactive groups: 0

Topological Properties
Globularity: 0.0618448	Sterimol/B1: 2.40313	Sterimol/B2: 2.73941	Sterimol/B3: 4.25225
Sterimol/B4: 8.33192	Sterimol/L: 16.6006

Surface and Volume Properties
Accessible surface: 586.86	Positive charged surface: 415.364	Negative charged surface: 171.497	Volume: 290
Hydrophobic surface: 552.107	Hydrophilic surface: 34.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00777789
CHEMBRIDGE-ZINC04700187