MMsINC Database Search


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MMsINC code: MMs00180378

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1ncc(n1C)-c1ccc(OCC)cc1

InChI:

InChI=1/C22H27N3O4/c1-6-29-17-9-7-16(8-10-17)18-14-24-22(25(18)2)23-13-15-11-19(26-3)21(28-5)20(12-15)27-4/h7-12,14H,6,13H2,1-5H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.36 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -4.97312	SlogP: 4.7493	Reactive groups: 0

Topological Properties
Globularity: 0.0409806	Sterimol/B1: 3.17467	Sterimol/B2: 5.02001	Sterimol/B3: 5.84648
Sterimol/B4: 5.98017	Sterimol/L: 23.0946

Surface and Volume Properties
Accessible surface: 722.176	Positive charged surface: 582.764	Negative charged surface: 139.412	Volume: 393.375
Hydrophobic surface: 630.506	Hydrophilic surface: 91.67

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.