MMsINC Database Search


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MMsINC code: MMs00991632

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C19H21N3O3/c20-19(25)15-8-11-21(12-9-15)17(23)13-22-10-4-7-16(22)18(24)14-5-2-1-3-6-14/h1-7,10,15H,8-9,11-13H2,(H2,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2521 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.60184	SlogP: 1.7094	Reactive groups: 0

Topological Properties
Globularity: 0.0862525	Sterimol/B1: 2.89626	Sterimol/B2: 3.60805	Sterimol/B3: 3.67798
Sterimol/B4: 8.44718	Sterimol/L: 15.7844

Surface and Volume Properties
Accessible surface: 589.066	Positive charged surface: 371.853	Negative charged surface: 217.214	Volume: 324.875
Hydrophobic surface: 428.254	Hydrophilic surface: 160.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.