MMsINC Database Search


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MMsINC code: MMs00733800

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CCCCCC(=O)Nc2nc(ccc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H21N3O3/c1-14-8-7-11-17(21-14)22-18(24)12-3-2-6-13-23-19(25)15-9-4-5-10-16(15)20(23)26/h4-5,7-11H,2-3,6,12-13H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1135 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.7849	SlogP: 3.18512	Reactive groups: 0

Topological Properties
Globularity: 0.031064	Sterimol/B1: 1.98842	Sterimol/B2: 3.87874	Sterimol/B3: 4.11281
Sterimol/B4: 6.98445	Sterimol/L: 20.6841

Surface and Volume Properties
Accessible surface: 653.62	Positive charged surface: 415.167	Negative charged surface: 238.453	Volume: 339
Hydrophobic surface: 520.448	Hydrophilic surface: 133.172

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.