MMsINC Database Search


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MMsINC code: MMs02185525

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O=C1/C(/C2CCC1(C)C2(C)C)=C\N(OC)c1ccccc1

InChI:

InChI=1/C18H23NO2/c1-17(2)15-10-11-18(17,3)16(20)14(15)12-19(21-4)13-8-6-5-7-9-13/h5-9,12,15H,10-11H2,1-4H3/b14-12-/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.015 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -3.90503	SlogP: 3.9635	Reactive groups: 1

Topological Properties
Globularity: 0.111034	Sterimol/B1: 2.47909	Sterimol/B2: 3.89578	Sterimol/B3: 5.23261
Sterimol/B4: 5.65375	Sterimol/L: 14.6413

Surface and Volume Properties
Accessible surface: 507.943	Positive charged surface: 332.301	Negative charged surface: 175.641	Volume: 295.875
Hydrophobic surface: 443.181	Hydrophilic surface: 64.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.