MMsINC Database Search


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MMsINC code: MMs00093777

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1c2c(N(CC(=O)NCc3cccnc3)C(=O)C1CC)cccc2

InChI:

InChI=1/C18H19N3O3/c1-2-15-18(23)21(14-7-3-4-8-16(14)24-15)12-17(22)20-11-13-6-5-9-19-10-13/h3-10,15H,2,11-12H2,1H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5891 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.89151	SlogP: 2.1684	Reactive groups: 0

Topological Properties
Globularity: 0.0592091	Sterimol/B1: 2.31176	Sterimol/B2: 2.53753	Sterimol/B3: 4.81651
Sterimol/B4: 7.86048	Sterimol/L: 16.5794

Surface and Volume Properties
Accessible surface: 574.174	Positive charged surface: 387.806	Negative charged surface: 186.368	Volume: 309.125
Hydrophobic surface: 448.827	Hydrophilic surface: 125.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.