MMsINC Database Search


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MMsINC code: MMs03073431

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

OC(=O)C1CCN(CC1)C(c1cc(cc(c1)C)C)c1ncccc1

InChI:

InChI=1/C20H24N2O2/c1-14-11-15(2)13-17(12-14)19(18-5-3-4-8-21-18)22-9-6-16(7-10-22)20(23)24/h3-5,8,11-13,16,19H,6-7,9-10H2,1-2H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4613 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.17155	SlogP: 3.67994	Reactive groups: 0

Topological Properties
Globularity: 0.231602	Sterimol/B1: 2.21957	Sterimol/B2: 2.46519	Sterimol/B3: 6.4818
Sterimol/B4: 9.31619	Sterimol/L: 14.5121

Surface and Volume Properties
Accessible surface: 588.824	Positive charged surface: 404.953	Negative charged surface: 183.872	Volume: 329.875
Hydrophobic surface: 497.268	Hydrophilic surface: 91.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.