MMsINC Database Search


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MMsINC code: MMs01737005

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

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

InChI:

InChI=1/C18H19N3O2/c1-3-9-20-11-15(22)21-10-8-13-12-6-4-5-7-14(12)19-16(13)18(21,2)17(20)23/h3-7,19H,1,8-11H2,2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.66 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.09057	SlogP: 2.10747	Reactive groups: 0

Topological Properties
Globularity: 0.179325	Sterimol/B1: 2.16119	Sterimol/B2: 3.87917	Sterimol/B3: 5.92778
Sterimol/B4: 6.83141	Sterimol/L: 13.6189

Surface and Volume Properties
Accessible surface: 528.193	Positive charged surface: 333.279	Negative charged surface: 189.238	Volume: 297.5
Hydrophobic surface: 390.614	Hydrophilic surface: 137.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.