MMsINC Database Search


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MMsINC code: MMs01640754

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(CC)c1ccccc1C(=O)NCC(=O)NNC(=O)c1ccc(cc1C)C

InChI:

InChI=1/C20H23N3O4/c1-4-27-17-8-6-5-7-16(17)19(25)21-12-18(24)22-23-20(26)15-10-9-13(2)11-14(15)3/h5-11H,4,12H2,1-3H3,(H,21,25)(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.7 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -5.0814	SlogP: 1.89314	Reactive groups: 0

Topological Properties
Globularity: 0.00474382	Sterimol/B1: 1.969	Sterimol/B2: 2.39088	Sterimol/B3: 2.56941
Sterimol/B4: 8.36101	Sterimol/L: 21.4566

Surface and Volume Properties
Accessible surface: 678.741	Positive charged surface: 426.441	Negative charged surface: 252.301	Volume: 355.875
Hydrophobic surface: 524.304	Hydrophilic surface: 154.437

Pharmacophoric Properties
Hydrogen bond donors: 3	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.