MMsINC Database Search


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MMsINC code: MMs02799197

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(Nc1cnc(NC(=O)CC)cc1C)C1CCCCC1

InChI:

InChI=1/C16H23N3O2/c1-3-15(20)19-14-9-11(2)13(10-17-14)18-16(21)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3255 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -3.0663	SlogP: 3.25732	Reactive groups: 0

Topological Properties
Globularity: 0.0367572	Sterimol/B1: 2.12053	Sterimol/B2: 3.27062	Sterimol/B3: 3.8059
Sterimol/B4: 7.58321	Sterimol/L: 18.045

Surface and Volume Properties
Accessible surface: 565.118	Positive charged surface: 419.643	Negative charged surface: 145.475	Volume: 292.5
Hydrophobic surface: 458.04	Hydrophilic surface: 107.078

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.