MMsINC Database Search


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MMsINC code: MMs00883661

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H19N3O/c1-12-7-8-14(11-13(12)2)18(22)19-10-9-17-20-15-5-3-4-6-16(15)21-17/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2797 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.55974	SlogP: 3.15221	Reactive groups: 0

Topological Properties
Globularity: 0.01943	Sterimol/B1: 2.87403	Sterimol/B2: 3.00118	Sterimol/B3: 3.29072
Sterimol/B4: 5.19727	Sterimol/L: 19.2244

Surface and Volume Properties
Accessible surface: 582.01	Positive charged surface: 356.4	Negative charged surface: 225.61	Volume: 296.75
Hydrophobic surface: 495.586	Hydrophilic surface: 86.424

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.