MMsINC Database Search


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MMsINC code: MMs01635636

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

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

InChI:

InChI=1/C21H23N3O4/c1-13(2)12-24-21(26)16-8-6-5-7-15(16)19(23-24)20(25)22-17-11-14(27-3)9-10-18(17)28-4/h5-11,13H,12H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.618 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.9134	SlogP: 3.1584	Reactive groups: 0

Topological Properties
Globularity: 0.0357279	Sterimol/B1: 2.60751	Sterimol/B2: 2.94164	Sterimol/B3: 3.63165
Sterimol/B4: 10.455	Sterimol/L: 16.2885

Surface and Volume Properties
Accessible surface: 653.782	Positive charged surface: 470.838	Negative charged surface: 182.944	Volume: 363.625
Hydrophobic surface: 540.587	Hydrophilic surface: 113.195

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.