MMsINC Database Search


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MMsINC code: MMs02610081

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(c1ccccc1C(=O)NC(C)c1ccccc1)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C21H21N3O4/c1-14(15-9-5-4-6-10-15)22-20(25)16-11-7-8-12-17(16)28-21-23-18(26-2)13-19(24-21)27-3/h4-14H,1-3H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2713 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -5.63671	SlogP: 3.8726	Reactive groups: 0

Topological Properties
Globularity: 0.224548	Sterimol/B1: 2.08029	Sterimol/B2: 4.6301	Sterimol/B3: 7.88949
Sterimol/B4: 7.95837	Sterimol/L: 15.0727

Surface and Volume Properties
Accessible surface: 657.346	Positive charged surface: 443.712	Negative charged surface: 213.634	Volume: 364.75
Hydrophobic surface: 570.607	Hydrophilic surface: 86.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.