MMsINC Database Search


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MMsINC code: MMs01655305

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C17H21N3O2/c1-12-7-13(2)9-19(8-12)16(21)10-20-11-18-15-6-4-3-5-14(15)17(20)22/h3-6,11-13H,7-10H2,1-2H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5079 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.20601	SlogP: 2.3067	Reactive groups: 0

Topological Properties
Globularity: 0.0747077	Sterimol/B1: 2.34654	Sterimol/B2: 3.78542	Sterimol/B3: 3.98336
Sterimol/B4: 7.39107	Sterimol/L: 16.1248

Surface and Volume Properties
Accessible surface: 547.571	Positive charged surface: 376.326	Negative charged surface: 171.245	Volume: 296.75
Hydrophobic surface: 412.432	Hydrophilic surface: 135.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.