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MMsINC code: MMs01226819

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

OC(=O)c1c2CC(CCc2nc2c1cccc2)C(C)(C)C

InChI:

InChI=1/C18H21NO2/c1-18(2,3)11-8-9-15-13(10-11)16(17(20)21)12-6-4-5-7-14(12)19-15/h4-7,11H,8-10H2,1-3H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.345 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -5.09251	SlogP: 4.08394	Reactive groups: 0

Topological Properties
Globularity: 0.066842	Sterimol/B1: 1.99847	Sterimol/B2: 4.78862	Sterimol/B3: 4.94967
Sterimol/B4: 5.0932	Sterimol/L: 14.728

Surface and Volume Properties
Accessible surface: 508.536	Positive charged surface: 310.43	Negative charged surface: 192.328	Volume: 285.25
Hydrophobic surface: 359.928	Hydrophilic surface: 148.608

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01226820
ENAMINE-ZINC00205024