MMsINC Database Search


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MMsINC code: MMs00125009

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(Nc1ccncc1)c1cc(NC(=O)C(CC)CC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6803 kcal/mol

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

Topological Properties
Globularity: 0.0478698	Sterimol/B1: 2.80173	Sterimol/B2: 3.50568	Sterimol/B3: 4.49956
Sterimol/B4: 5.5777	Sterimol/L: 18.7759

Surface and Volume Properties
Accessible surface: 580.249	Positive charged surface: 388.55	Negative charged surface: 191.699	Volume: 313
Hydrophobic surface: 455.029	Hydrophilic surface: 125.22

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.