MMsINC Database Search


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MMsINC code: MMs01655331

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)N1C(CCCC1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.622 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.45689	SlogP: 2.5917	Reactive groups: 0

Topological Properties
Globularity: 0.0871411	Sterimol/B1: 2.45616	Sterimol/B2: 3.24699	Sterimol/B3: 4.27707
Sterimol/B4: 7.17481	Sterimol/L: 16.1178

Surface and Volume Properties
Accessible surface: 523.392	Positive charged surface: 351.528	Negative charged surface: 171.865	Volume: 290.25
Hydrophobic surface: 412.068	Hydrophilic surface: 111.324

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.