MMsINC Database Search


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MMsINC code: MMs00945821

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NC(C)C)c1cccnc1

InChI:

InChI=1/C21H25N3O4/c1-12(2)23-20(25)18-14-9-16(27-4)17(28-5)10-15(14)21(26)24(3)19(18)13-7-6-8-22-11-13/h6-12,18-19H,1-5H3,(H,23,25)/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.42 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -2.92096	SlogP: 2.6294	Reactive groups: 0

Topological Properties
Globularity: 0.439738	Sterimol/B1: 3.56021	Sterimol/B2: 4.04742	Sterimol/B3: 6.04219
Sterimol/B4: 8.56639	Sterimol/L: 14.4936

Surface and Volume Properties
Accessible surface: 635.215	Positive charged surface: 489.194	Negative charged surface: 146.02	Volume: 369.75
Hydrophobic surface: 516.712	Hydrophilic surface: 118.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.