MMsINC Database Search


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MMsINC code: MMs01196424

Type: Neutral
Formula: C₁₉H₂₆N₂O₄

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)C1N(CCC1)C(=O)C)CC(C)C

InChI:

InChI=1/C19H26N2O4/c1-13(2)10-20(19(23)16-5-4-8-21(16)14(3)22)11-15-6-7-17-18(9-15)25-12-24-17/h6-7,9,13,16H,4-5,8,10-12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1998 kcal/mol

Physical Properties
Molecular Weight: 346.427 g/mol	logS: -2.73719	SlogP: 2.6772	Reactive groups: 0

Topological Properties
Globularity: 0.169115	Sterimol/B1: 3.42678	Sterimol/B2: 3.87034	Sterimol/B3: 5.09943
Sterimol/B4: 7.2968	Sterimol/L: 15.751

Surface and Volume Properties
Accessible surface: 590.897	Positive charged surface: 420.237	Negative charged surface: 170.659	Volume: 340.375
Hydrophobic surface: 463.286	Hydrophilic surface: 127.611

Pharmacophoric Properties
Hydrogen bond donors: 0	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.