MMsINC Database Search


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MMsINC code: MMs00120630

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CC)c1cc(ccc1)C(=O)N1CCCCC1c1cccnc1

InChI:

InChI=1/C19H22N2O2/c1-2-23-17-9-5-7-15(13-17)19(22)21-12-4-3-10-18(21)16-8-6-11-20-14-16/h5-9,11,13-14,18H,2-4,10,12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.532 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.06652	SlogP: 3.9432	Reactive groups: 0

Topological Properties
Globularity: 0.0839927	Sterimol/B1: 2.59153	Sterimol/B2: 4.39463	Sterimol/B3: 5.13403
Sterimol/B4: 6.71087	Sterimol/L: 15.1818

Surface and Volume Properties
Accessible surface: 563.546	Positive charged surface: 401.575	Negative charged surface: 161.971	Volume: 309.75
Hydrophobic surface: 505.86	Hydrophilic surface: 57.686

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.