MMsINC Database Search


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MMsINC code: MMs00274734

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

O(C)c1ccccc1CNCCOC

InChI:

InChI=1/C11H17NO2/c1-13-8-7-12-9-10-5-3-4-6-11(10)14-2/h3-6,12H,7-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8464 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -1.3184	SlogP: 1.6976	Reactive groups: 0

Topological Properties
Globularity: 0.138396	Sterimol/B1: 2.19352	Sterimol/B2: 4.44624	Sterimol/B3: 4.99655
Sterimol/B4: 5.47782	Sterimol/L: 13.089

Surface and Volume Properties
Accessible surface: 450.749	Positive charged surface: 376.142	Negative charged surface: 74.6069	Volume: 210.75
Hydrophobic surface: 424.774	Hydrophilic surface: 25.975

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

MMs00274735
ASINEX-ZINC02555542