MMsINC Database Search


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MMsINC code: MMs01429589

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N1CC(N(CC1)c1cc(ccc1)C)C)c1ncccc1

InChI:

InChI=1/C18H21N3O/c1-14-6-5-7-16(12-14)21-11-10-20(13-15(21)2)18(22)17-8-3-4-9-19-17/h3-9,12,15H,10-11,13H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.815 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -2.99152	SlogP: 2.74092	Reactive groups: 0

Topological Properties
Globularity: 0.0856323	Sterimol/B1: 2.39215	Sterimol/B2: 3.06201	Sterimol/B3: 5.62146
Sterimol/B4: 6.34437	Sterimol/L: 16.4293

Surface and Volume Properties
Accessible surface: 542.551	Positive charged surface: 373.544	Negative charged surface: 169.007	Volume: 301.25
Hydrophobic surface: 477.593	Hydrophilic surface: 64.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.