MMsINC Database Search


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MMsINC code: MMs01315026

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

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

InChI:

InChI=1/C19H23NO2/c1-4-19(2,3)12-9-10-16-14(11-12)17(18(21)22)13-7-5-6-8-15(13)20-16/h5-8,12H,4,9-11H2,1-3H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2829 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -5.60773	SlogP: 4.47404	Reactive groups: 0

Topological Properties
Globularity: 0.0585485	Sterimol/B1: 3.28065	Sterimol/B2: 3.68219	Sterimol/B3: 4.3856
Sterimol/B4: 5.52845	Sterimol/L: 15.885

Surface and Volume Properties
Accessible surface: 526.228	Positive charged surface: 325.254	Negative charged surface: 195.757	Volume: 299.875
Hydrophobic surface: 377.52	Hydrophilic surface: 148.708

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

MMs01315027
ENAMINE-ZINC03223896