MMsINC Database Search


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MMsINC code: MMs02249274

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1ccccc1)C(CCCC(=O)Nc1ccccc1)C

InChI:

InChI=1/C19H22N2O2/c1-15(19(23)21-17-12-6-3-7-13-17)9-8-14-18(22)20-16-10-4-2-5-11-16/h2-7,10-13,15H,8-9,14H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2743 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.95255	SlogP: 4.0702	Reactive groups: 0

Topological Properties
Globularity: 0.0238318	Sterimol/B1: 2.26187	Sterimol/B2: 2.43456	Sterimol/B3: 4.20852
Sterimol/B4: 5.50887	Sterimol/L: 20.9848

Surface and Volume Properties
Accessible surface: 615.37	Positive charged surface: 380.71	Negative charged surface: 234.659	Volume: 316.25
Hydrophobic surface: 519.653	Hydrophilic surface: 95.717

Pharmacophoric Properties
Hydrogen bond donors: 2	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.