MMsINC Database Search


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MMsINC code: MMs01635638

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)C1=NN(C(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H21N3O4/c1-12(2)23-20(25)15-8-6-5-7-14(15)18(22-23)19(24)21-16-11-13(26-3)9-10-17(16)27-4/h5-12H,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.231 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.83707	SlogP: 2.9108	Reactive groups: 0

Topological Properties
Globularity: 0.058004	Sterimol/B1: 2.74344	Sterimol/B2: 2.93641	Sterimol/B3: 4.71471
Sterimol/B4: 9.64297	Sterimol/L: 15.3283

Surface and Volume Properties
Accessible surface: 628.686	Positive charged surface: 433.002	Negative charged surface: 195.684	Volume: 345.25
Hydrophobic surface: 510.662	Hydrophilic surface: 118.024

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.