MMsINC Database Search


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MMsINC code: MMs00845802

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(NC(CC)(C(=O)NC1CCCCC1)C)c1ncccc1

InChI:

InChI=1/C17H25N3O2/c1-3-17(2,16(22)19-13-9-5-4-6-10-13)20-15(21)14-11-7-8-12-18-14/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,19,22)(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7073 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -2.92569	SlogP: 2.429	Reactive groups: 0

Topological Properties
Globularity: 0.130082	Sterimol/B1: 2.18394	Sterimol/B2: 2.92169	Sterimol/B3: 6.02944
Sterimol/B4: 7.85563	Sterimol/L: 15.6656

Surface and Volume Properties
Accessible surface: 565.441	Positive charged surface: 394.213	Negative charged surface: 171.228	Volume: 310.25
Hydrophobic surface: 472.36	Hydrophilic surface: 93.081

Pharmacophoric Properties
Hydrogen bond donors: 2	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.