MMsINC Database Search


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MMsINC code: MMs02798968

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

OC(=O)C1N(CCCC1)C(c1ccccc1)c1nc(ccc1)C

InChI:

InChI=1/C19H22N2O2/c1-14-8-7-11-16(20-14)18(15-9-3-2-4-10-15)21-13-6-5-12-17(21)19(22)23/h2-4,7-11,17-18H,5-6,12-13H2,1H3,(H,22,23)/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.435 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -2.98239	SlogP: 3.51402	Reactive groups: 0

Topological Properties
Globularity: 0.365605	Sterimol/B1: 2.20745	Sterimol/B2: 5.36119	Sterimol/B3: 6.54158
Sterimol/B4: 6.56092	Sterimol/L: 11.4891

Surface and Volume Properties
Accessible surface: 540.542	Positive charged surface: 361.38	Negative charged surface: 179.162	Volume: 310
Hydrophobic surface: 479.434	Hydrophilic surface: 61.108

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.