MMsINC Database Search


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MMsINC code: MMs00837223

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O1C(C(N(C)C1c1ccc(OC)cc1)C)c1ccccc1

InChI:

InChI=1/C18H21NO2/c1-13-17(14-7-5-4-6-8-14)21-18(19(13)2)15-9-11-16(20-3)12-10-15/h4-13,17-18H,1-3H3/t13-,17+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.227 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.57403	SlogP: 3.9766	Reactive groups: 0

Topological Properties
Globularity: 0.100691	Sterimol/B1: 2.40303	Sterimol/B2: 2.49933	Sterimol/B3: 5.04931
Sterimol/B4: 7.81994	Sterimol/L: 16.1239

Surface and Volume Properties
Accessible surface: 535.052	Positive charged surface: 364.765	Negative charged surface: 170.286	Volume: 293.5
Hydrophobic surface: 496.976	Hydrophilic surface: 38.076

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

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.