MMsINC Database Search


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MMsINC code: MMs01465743

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)NC(CC)CC)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C18H25N3O3/c1-3-14(4-2)19-16(22)12-21-17(23)15(20-18(21)24)11-10-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3,(H,19,22)(H,20,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4438 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.29616	SlogP: 1.84437	Reactive groups: 0

Topological Properties
Globularity: 0.0430602	Sterimol/B1: 2.50848	Sterimol/B2: 2.7732	Sterimol/B3: 4.29785
Sterimol/B4: 6.98003	Sterimol/L: 18.8492

Surface and Volume Properties
Accessible surface: 617.634	Positive charged surface: 402.834	Negative charged surface: 214.801	Volume: 329.625
Hydrophobic surface: 447.726	Hydrophilic surface: 169.908

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.