MMsINC Database Search


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MMsINC code: MMs01399082

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)NC(=O)NCCC(C)C

InChI:

InChI=1/C19H23N3O4/c1-12(2)8-9-20-19(25)22-17(23)11-26-18(24)15-10-13(3)21-16-7-5-4-6-14(15)16/h4-7,10,12H,8-9,11H2,1-3H3,(H2,20,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0678 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -4.62906	SlogP: 2.57192	Reactive groups: 0

Topological Properties
Globularity: 0.01068	Sterimol/B1: 1.969	Sterimol/B2: 2.62519	Sterimol/B3: 3.61155
Sterimol/B4: 8.74717	Sterimol/L: 21.9477

Surface and Volume Properties
Accessible surface: 665.636	Positive charged surface: 437.486	Negative charged surface: 223.108	Volume: 343.875
Hydrophobic surface: 471.282	Hydrophilic surface: 194.354

Pharmacophoric Properties
Hydrogen bond donors: 2	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.