MMsINC Database Search


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MMsINC code: MMs00197279

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(O)c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C20H24N2O4/c1-5-10-22-15-9-7-6-8-14(15)21-20(22)18(23)13-11-16(24-2)19(26-4)17(12-13)25-3/h6-9,11-12,18,23H,5,10H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.611 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.74945	SlogP: 3.9157	Reactive groups: 0

Topological Properties
Globularity: 0.135186	Sterimol/B1: 2.24133	Sterimol/B2: 3.52611	Sterimol/B3: 4.87676
Sterimol/B4: 9.23429	Sterimol/L: 15.2416

Surface and Volume Properties
Accessible surface: 624.733	Positive charged surface: 464.576	Negative charged surface: 160.157	Volume: 349.875
Hydrophobic surface: 530.271	Hydrophilic surface: 94.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.