MMsINC Database Search


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MMsINC code: MMs00610767

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1ccccc1C)CCCC(=O)Nc1ccccc1C

InChI:

InChI=1/C19H22N2O2/c1-14-8-3-5-10-16(14)20-18(22)12-7-13-19(23)21-17-11-6-4-9-15(17)2/h3-6,8-11H,7,12-13H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7563 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.86995	SlogP: 4.05094	Reactive groups: 0

Topological Properties
Globularity: 0.0147952	Sterimol/B1: 1.99806	Sterimol/B2: 2.29112	Sterimol/B3: 3.50365
Sterimol/B4: 6.81152	Sterimol/L: 19.0688

Surface and Volume Properties
Accessible surface: 603.224	Positive charged surface: 381.394	Negative charged surface: 221.83	Volume: 318.875
Hydrophobic surface: 538.17	Hydrophilic surface: 65.054

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.