MMsINC Database Search


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MMsINC code: MMs02798677

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O=C(Nc1ncc(NC(=O)CC)cc1)C1CCCCC1

InChI:

InChI=1/C15H21N3O2/c1-2-14(19)17-12-8-9-13(16-10-12)18-15(20)11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H,17,19)(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7874 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -2.90583	SlogP: 2.9489	Reactive groups: 0

Topological Properties
Globularity: 0.0256503	Sterimol/B1: 2.53701	Sterimol/B2: 3.47346	Sterimol/B3: 3.77112
Sterimol/B4: 4.15066	Sterimol/L: 18.8528

Surface and Volume Properties
Accessible surface: 543.444	Positive charged surface: 409.73	Negative charged surface: 133.714	Volume: 276
Hydrophobic surface: 429.182	Hydrophilic surface: 114.262

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.