MMsINC Database Search


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MMsINC code: MMs00540517

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(CC)c1ccc(N2C(=O)C(NCCc3ccncc3)CC2=O)cc1

InChI:

InChI=1/C19H21N3O3/c1-2-25-16-5-3-15(4-6-16)22-18(23)13-17(19(22)24)21-12-9-14-7-10-20-11-8-14/h3-8,10-11,17,21H,2,9,12-13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5569 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.61481	SlogP: 1.94447	Reactive groups: 0

Topological Properties
Globularity: 0.0337597	Sterimol/B1: 2.81966	Sterimol/B2: 3.66264	Sterimol/B3: 3.76934
Sterimol/B4: 7.0008	Sterimol/L: 20.2254

Surface and Volume Properties
Accessible surface: 634.409	Positive charged surface: 427.572	Negative charged surface: 206.837	Volume: 330.375
Hydrophobic surface: 504.623	Hydrophilic surface: 129.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.