MMsINC Database Search


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MMsINC code: MMs01655322

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)N1CCCCC1CC

InChI:

InChI=1/C17H21N3O2/c1-2-13-7-5-6-10-20(13)16(21)11-19-12-18-15-9-4-3-8-14(15)17(19)22/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3905 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.33145	SlogP: 2.5933	Reactive groups: 0

Topological Properties
Globularity: 0.0854977	Sterimol/B1: 2.33601	Sterimol/B2: 3.71869	Sterimol/B3: 4.02416
Sterimol/B4: 7.60609	Sterimol/L: 15.8783

Surface and Volume Properties
Accessible surface: 540.234	Positive charged surface: 378.246	Negative charged surface: 161.987	Volume: 294.5
Hydrophobic surface: 437.437	Hydrophilic surface: 102.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.