MMsINC Database Search


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MMsINC code: MMs00610532

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(Nc1cccnc1)c1cc(NC(=O)C(CC)CC)ccc1

InChI:

InChI=1/C18H21N3O2/c1-3-13(4-2)17(22)20-15-8-5-7-14(11-15)18(23)21-16-9-6-10-19-12-16/h5-13H,3-4H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4573 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.74016	SlogP: 3.7086	Reactive groups: 0

Topological Properties
Globularity: 0.0273226	Sterimol/B1: 2.87507	Sterimol/B2: 3.6607	Sterimol/B3: 4.27867
Sterimol/B4: 5.47015	Sterimol/L: 19.284

Surface and Volume Properties
Accessible surface: 582.642	Positive charged surface: 383.118	Negative charged surface: 199.524	Volume: 310.125
Hydrophobic surface: 458.171	Hydrophilic surface: 124.471

Pharmacophoric Properties
Hydrogen bond donors: 2	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.