MMsINC Database Search


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MMsINC code: MMs01780813

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

Oc1ccccc1C(=O)NCCCCCCNC(=O)c1ccccc1O

InChI:

InChI=1/C20H24N2O4/c23-17-11-5-3-9-15(17)19(25)21-13-7-1-2-8-14-22-20(26)16-10-4-6-12-18(16)24/h3-6,9-12,23-24H,1-2,7-8,13-14H2,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9827 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.55466	SlogP: 2.818	Reactive groups: 0

Topological Properties
Globularity: 0.00557159	Sterimol/B1: 2.43564	Sterimol/B2: 2.51043	Sterimol/B3: 2.56244
Sterimol/B4: 6.20461	Sterimol/L: 23.3527

Surface and Volume Properties
Accessible surface: 680.669	Positive charged surface: 443.835	Negative charged surface: 236.834	Volume: 350.125
Hydrophobic surface: 521.145	Hydrophilic surface: 159.524

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