MMsINC Database Search


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MMsINC code: MMs01462957

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O1CCN(CC1)c1ccc(cc1)\C=N\NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H23N3O4/c1-25-18-8-5-16(13-19(18)26-2)20(24)22-21-14-15-3-6-17(7-4-15)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.634 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -3.8578	SlogP: 2.3043	Reactive groups: 0

Topological Properties
Globularity: 0.00889359	Sterimol/B1: 2.48414	Sterimol/B2: 2.87674	Sterimol/B3: 3.15278
Sterimol/B4: 7.51095	Sterimol/L: 21.3011

Surface and Volume Properties
Accessible surface: 674.908	Positive charged surface: 505.408	Negative charged surface: 169.5	Volume: 356.25
Hydrophobic surface: 555.815	Hydrophilic surface: 119.093

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