MMsINC Database Search


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MMsINC code: MMs00697169

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CC(=O)NCCCC)c1ccc(cc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9779 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -5.55233	SlogP: 3.95712	Reactive groups: 0

Topological Properties
Globularity: 0.00607306	Sterimol/B1: 2.37708	Sterimol/B2: 2.5117	Sterimol/B3: 2.97092
Sterimol/B4: 5.76871	Sterimol/L: 22.3341

Surface and Volume Properties
Accessible surface: 619.321	Positive charged surface: 389.563	Negative charged surface: 218.668	Volume: 314.25
Hydrophobic surface: 535.662	Hydrophilic surface: 83.659

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.