MMsINC Database Search


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MMsINC code: MMs00486335

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

Oc1cc2c(n(CCC=3CCCCC=3)c(C)c2C(=O)C)cc1

InChI:

InChI=1/C19H23NO2/c1-13-19(14(2)21)17-12-16(22)8-9-18(17)20(13)11-10-15-6-4-3-5-7-15/h6,8-9,12,22H,3-5,7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4929 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.79985	SlogP: 5.01482	Reactive groups: 0

Topological Properties
Globularity: 0.0500255	Sterimol/B1: 2.2464	Sterimol/B2: 2.26433	Sterimol/B3: 4.09677
Sterimol/B4: 8.37996	Sterimol/L: 15.0059

Surface and Volume Properties
Accessible surface: 561.229	Positive charged surface: 356.82	Negative charged surface: 199.413	Volume: 309.5
Hydrophobic surface: 458.715	Hydrophilic surface: 102.514

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.