MMsINC Database Search


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MMsINC code: MMs01191902

Type: Neutral
Formula: C₁₉H₂₈N₂O₂

SMILES:

O(CC)c1c2cc(n(c2ccc1)CC(C)C)C(=O)NCC(C)C

InChI:

InChI=1/C19H28N2O2/c1-6-23-18-9-7-8-16-15(18)10-17(21(16)12-14(4)5)19(22)20-11-13(2)3/h7-10,13-14H,6,11-12H2,1-5H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.841 kcal/mol

Physical Properties
Molecular Weight: 316.445 g/mol	logS: -3.70693	SlogP: 4.3482	Reactive groups: 0

Topological Properties
Globularity: 0.046263	Sterimol/B1: 2.46001	Sterimol/B2: 3.03951	Sterimol/B3: 3.55344
Sterimol/B4: 7.20192	Sterimol/L: 17.4856

Surface and Volume Properties
Accessible surface: 583.874	Positive charged surface: 397.26	Negative charged surface: 182.12	Volume: 335.875
Hydrophobic surface: 449.346	Hydrophilic surface: 134.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.