MMsINC Database Search


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MMsINC code: MMs01175907

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1CCCC1C(=O)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H21NO2/c21-19(18-12-7-13-22-18)20(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1254 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.88794	SlogP: 3.9272	Reactive groups: 0

Topological Properties
Globularity: 0.132454	Sterimol/B1: 2.94736	Sterimol/B2: 4.4345	Sterimol/B3: 5.25021
Sterimol/B4: 7.41289	Sterimol/L: 14.0253

Surface and Volume Properties
Accessible surface: 539.613	Positive charged surface: 331.488	Negative charged surface: 208.125	Volume: 307.75
Hydrophobic surface: 488.062	Hydrophilic surface: 51.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.