MMsINC Database Search


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MMsINC code: MMs01613123

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(C)c1cc2c(cc1C(=O)NC1CCCCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7679 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -5.44563	SlogP: 4.301	Reactive groups: 0

Topological Properties
Globularity: 0.0441497	Sterimol/B1: 2.43709	Sterimol/B2: 3.09289	Sterimol/B3: 4.03148
Sterimol/B4: 8.89067	Sterimol/L: 16.4205

Surface and Volume Properties
Accessible surface: 562.723	Positive charged surface: 389.27	Negative charged surface: 161.237	Volume: 304
Hydrophobic surface: 532.011	Hydrophilic surface: 30.712

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.