MMsINC Database Search


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MMsINC code: MMs00239937

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(CC)c1cc(NC(=O)CC)c(OCC)cc1NC(=O)c1ncccc1

InChI:

InChI=1/C19H23N3O4/c1-4-18(23)21-14-11-17(26-6-3)15(12-16(14)25-5-2)22-19(24)13-9-7-8-10-20-13/h7-12H,4-6H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.435 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -3.41605	SlogP: 3.4798	Reactive groups: 0

Topological Properties
Globularity: 0.0400862	Sterimol/B1: 2.48718	Sterimol/B2: 4.00801	Sterimol/B3: 6.08524
Sterimol/B4: 8.45199	Sterimol/L: 18.51

Surface and Volume Properties
Accessible surface: 670.517	Positive charged surface: 486.205	Negative charged surface: 184.312	Volume: 345.75
Hydrophobic surface: 508.976	Hydrophilic surface: 161.541

Pharmacophoric Properties
Hydrogen bond donors: 2	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.