MMsINC Database Search


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MMsINC code: MMs02652982

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1ccc(N(C(=O)C)C)cc1)CCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.586 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.91694	SlogP: 3.63067	Reactive groups: 0

Topological Properties
Globularity: 0.031721	Sterimol/B1: 2.49735	Sterimol/B2: 3.6621	Sterimol/B3: 3.86541
Sterimol/B4: 6.86333	Sterimol/L: 18.7523

Surface and Volume Properties
Accessible surface: 603.424	Positive charged surface: 389.158	Negative charged surface: 214.266	Volume: 316.375
Hydrophobic surface: 527.835	Hydrophilic surface: 75.589

Pharmacophoric Properties
Hydrogen bond donors: 1	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.