MMsINC Database Search


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MMsINC code: MMs01784637

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)N2CCc3c([nH]c4c3cccc4)C12C)CCCO

InChI:

InChI=1/C18H21N3O3/c1-18-16-13(12-5-2-3-6-14(12)19-16)7-9-21(18)15(23)11-20(17(18)24)8-4-10-22/h2-3,5-6,19,22H,4,7-11H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.653 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.59357	SlogP: 1.30387	Reactive groups: 0

Topological Properties
Globularity: 0.156439	Sterimol/B1: 2.24812	Sterimol/B2: 3.47031	Sterimol/B3: 5.91936
Sterimol/B4: 7.08623	Sterimol/L: 14.4266

Surface and Volume Properties
Accessible surface: 551.37	Positive charged surface: 376.388	Negative charged surface: 169.306	Volume: 308.5
Hydrophobic surface: 413.947	Hydrophilic surface: 137.423

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.