MMsINC Database Search


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MMsINC code: MMs01021285

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O1CCN(c2cc(ccc12)C)C(=O)CCC(=O)NCc1cccnc1

InChI:

InChI=1/C19H21N3O3/c1-14-4-5-17-16(11-14)22(9-10-25-17)19(24)7-6-18(23)21-13-15-3-2-8-20-12-15/h2-5,8,11-12H,6-7,9-10,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9708 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.60029	SlogP: 2.47842	Reactive groups: 0

Topological Properties
Globularity: 0.0269467	Sterimol/B1: 1.969	Sterimol/B2: 3.46612	Sterimol/B3: 3.58964
Sterimol/B4: 8.88573	Sterimol/L: 19.0519

Surface and Volume Properties
Accessible surface: 623.241	Positive charged surface: 446.103	Negative charged surface: 177.138	Volume: 328
Hydrophobic surface: 523.458	Hydrophilic surface: 99.783

Pharmacophoric Properties
Hydrogen bond donors: 1	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.