MMsINC Database Search


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MMsINC code: MMs01375760

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O1CCC2(NC(=O)N(CC(=O)N3CCCCCC3)C2=O)c2c1cccc2

InChI:

InChI=1/C19H23N3O4/c23-16(21-10-5-1-2-6-11-21)13-22-17(24)19(20-18(22)25)9-12-26-15-8-4-3-7-14(15)19/h3-4,7-8H,1-2,5-6,9-13H2,(H,20,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4123 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -3.22588	SlogP: 1.9303	Reactive groups: 0

Topological Properties
Globularity: 0.0881336	Sterimol/B1: 2.54554	Sterimol/B2: 3.63369	Sterimol/B3: 5.10169
Sterimol/B4: 7.4564	Sterimol/L: 15.9756

Surface and Volume Properties
Accessible surface: 579.559	Positive charged surface: 392.592	Negative charged surface: 186.967	Volume: 331.375
Hydrophobic surface: 467.018	Hydrophilic surface: 112.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.