MMsINC Database Search


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MMsINC code: MMs00586126

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1CCc2c(cccc2)C1CNC(=O)CCc1ccccc1

InChI:

InChI=1/C19H21NO2/c21-19(11-10-15-6-2-1-3-7-15)20-14-18-17-9-5-4-8-16(17)12-13-22-18/h1-9,18H,10-14H2,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1389 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.56881	SlogP: 3.14484	Reactive groups: 0

Topological Properties
Globularity: 0.03463	Sterimol/B1: 3.05534	Sterimol/B2: 3.76704	Sterimol/B3: 4.43739
Sterimol/B4: 5.35307	Sterimol/L: 18.5407

Surface and Volume Properties
Accessible surface: 576.74	Positive charged surface: 372.536	Negative charged surface: 204.203	Volume: 302.375
Hydrophobic surface: 523.688	Hydrophilic surface: 53.052

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.