MMsINC Database Search


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MMsINC code: MMs00335431

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

o1nc(nc1CCCC(=O)NC1CCCC1)-c1ccccc1

InChI:

InChI=1/C17H21N3O2/c21-15(18-14-9-4-5-10-14)11-6-12-16-19-17(20-22-16)13-7-2-1-3-8-13/h1-3,7-8,14H,4-6,9-12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9122 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.43094	SlogP: 3.11807	Reactive groups: 0

Topological Properties
Globularity: 0.0400354	Sterimol/B1: 3.02065	Sterimol/B2: 3.33341	Sterimol/B3: 4.27554
Sterimol/B4: 5.22534	Sterimol/L: 19.6899

Surface and Volume Properties
Accessible surface: 597.617	Positive charged surface: 395.964	Negative charged surface: 201.653	Volume: 300.5
Hydrophobic surface: 511.336	Hydrophilic surface: 86.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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.