MMsINC Database Search


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MMsINC code: MMs00600559

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1cc(ccc1OC)CNc1cc2CCCc2cc1

InChI:

InChI=1/C18H21NO2/c1-20-17-9-6-13(10-18(17)21-2)12-19-16-8-7-14-4-3-5-15(14)11-16/h6-11,19H,3-5,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5162 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.41102	SlogP: 4.07094	Reactive groups: 0

Topological Properties
Globularity: 0.0716632	Sterimol/B1: 2.14248	Sterimol/B2: 3.29814	Sterimol/B3: 4.65577
Sterimol/B4: 7.30876	Sterimol/L: 17.675

Surface and Volume Properties
Accessible surface: 570.516	Positive charged surface: 430.684	Negative charged surface: 139.832	Volume: 293
Hydrophobic surface: 534.549	Hydrophilic surface: 35.967

Pharmacophoric Properties
Hydrogen bond donors: 1	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.