MMsINC Database Search


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MMsINC code: MMs00061508

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1CCCC1CNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO2/c21-19(20-14-17-12-7-13-22-17)18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9534 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.92996	SlogP: 3.1137	Reactive groups: 0

Topological Properties
Globularity: 0.130663	Sterimol/B1: 2.51145	Sterimol/B2: 3.47617	Sterimol/B3: 4.48027
Sterimol/B4: 8.27518	Sterimol/L: 15.4516

Surface and Volume Properties
Accessible surface: 572.437	Positive charged surface: 377.145	Negative charged surface: 195.291	Volume: 304.625
Hydrophobic surface: 532.602	Hydrophilic surface: 39.835

Pharmacophoric Properties
Hydrogen bond donors: 1	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.