MMsINC Database Search


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MMsINC code: MMs01450647

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H21N3O2/c1-2-3-6-13-24-15-11-9-14(10-12-15)18(23)22-19-20-16-7-4-5-8-17(16)21-19/h4-5,7-12H,2-3,6,13H2,1H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3584 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -5.98611	SlogP: 4.3842	Reactive groups: 0

Topological Properties
Globularity: 0.0051162	Sterimol/B1: 2.37582	Sterimol/B2: 2.37606	Sterimol/B3: 3.07251
Sterimol/B4: 6.57617	Sterimol/L: 22.4652

Surface and Volume Properties
Accessible surface: 631.466	Positive charged surface: 401.629	Negative charged surface: 229.836	Volume: 323.75
Hydrophobic surface: 506.508	Hydrophilic surface: 124.958

Pharmacophoric Properties
Hydrogen bond donors: 3	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.