MMsINC Database Search


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MMsINC code: MMs00084071

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

O(C)c1ccccc1CNCc1cc(OC)cc(OC)c1

InChI:

InChI=1/C17H21NO3/c1-19-15-8-13(9-16(10-15)20-2)11-18-12-14-6-4-5-7-17(14)21-3/h4-10,18H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9884 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -3.04442	SlogP: 3.535	Reactive groups: 0

Topological Properties
Globularity: 0.0892951	Sterimol/B1: 2.3366	Sterimol/B2: 3.65086	Sterimol/B3: 4.14469
Sterimol/B4: 7.21021	Sterimol/L: 15.0882

Surface and Volume Properties
Accessible surface: 579.272	Positive charged surface: 444.792	Negative charged surface: 134.479	Volume: 294.75
Hydrophobic surface: 535.741	Hydrophilic surface: 43.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00084072
ASINEX-ZINC00172193