MMsINC Database Search


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MMsINC code: MMs00795176

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C(NCC(=O)NCC(=O)Nc1cc(ccc1)C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5618 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.2354	SlogP: 1.40859	Reactive groups: 0

Topological Properties
Globularity: 0.0222315	Sterimol/B1: 3.19961	Sterimol/B2: 3.20018	Sterimol/B3: 4.28303
Sterimol/B4: 5.1478	Sterimol/L: 22.3969

Surface and Volume Properties
Accessible surface: 648.995	Positive charged surface: 415.403	Negative charged surface: 233.592	Volume: 331.625
Hydrophobic surface: 501.959	Hydrophilic surface: 147.036

Pharmacophoric Properties
Hydrogen bond donors: 3	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.