MMsINC Database Search


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MMsINC code: MMs03001604

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(NCc1ccccc1)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C19H22N2O2/c1-2-3-9-18(22)21-17-12-10-16(11-13-17)19(23)20-14-15-7-5-4-6-8-15/h4-8,10-13H,2-3,9,14H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9158 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.74057	SlogP: 4.0117	Reactive groups: 0

Topological Properties
Globularity: 0.0308031	Sterimol/B1: 2.85282	Sterimol/B2: 3.32228	Sterimol/B3: 4.14438
Sterimol/B4: 7.94624	Sterimol/L: 18.8125

Surface and Volume Properties
Accessible surface: 625.412	Positive charged surface: 400.628	Negative charged surface: 224.784	Volume: 318.375
Hydrophobic surface: 514.133	Hydrophilic surface: 111.279

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.