MMsINC Database Search


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MMsINC code: MMs00853941

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(C(=O)c1cc(n(CCc2c3c([nH]c2)cccc3)c1C)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7988 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.1771	SlogP: 4.27201	Reactive groups: 0

Topological Properties
Globularity: 0.0200645	Sterimol/B1: 2.40048	Sterimol/B2: 3.47696	Sterimol/B3: 4.17769
Sterimol/B4: 5.31504	Sterimol/L: 19.0022

Surface and Volume Properties
Accessible surface: 594.759	Positive charged surface: 372.232	Negative charged surface: 217.405	Volume: 320.625
Hydrophobic surface: 481.691	Hydrophilic surface: 113.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.