MMsINC Database Search


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MMsINC code: MMs01451681

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(NCC(=O)NC1CCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H22N2O2/c22-18(21-17-8-2-1-3-9-17)13-20-19(23)16-11-10-14-6-4-5-7-15(14)12-16/h4-7,10-12,17H,1-3,8-9,13H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.065 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -5.0526	SlogP: 3.0185	Reactive groups: 0

Topological Properties
Globularity: 0.0208536	Sterimol/B1: 3.12322	Sterimol/B2: 3.18063	Sterimol/B3: 3.37561
Sterimol/B4: 5.2993	Sterimol/L: 19.5835

Surface and Volume Properties
Accessible surface: 594.914	Positive charged surface: 381.379	Negative charged surface: 202.464	Volume: 312.5
Hydrophobic surface: 505.722	Hydrophilic surface: 89.192

Pharmacophoric Properties
Hydrogen bond donors: 2	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.