MMsINC Database Search


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MMsINC code: MMs01292339

Type: Neutral
Formula: C₁₈H₁₉N₃

SMILES:

n1ccccc1\N=C\C=C/1\N(c2c(cccc2)C\1(C)C)C

InChI:

InChI=1/C18H19N3/c1-18(2)14-8-4-5-9-15(14)21(3)16(18)11-13-20-17-10-6-7-12-19-17/h4-13H,1-3H3/b16-11+,20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7959 kcal/mol

Physical Properties
Molecular Weight: 277.371 g/mol	logS: -3.47537	SlogP: 4.0954	Reactive groups: 0

Topological Properties
Globularity: 0.0365083	Sterimol/B1: 2.3683	Sterimol/B2: 3.07024	Sterimol/B3: 4.88305
Sterimol/B4: 6.14998	Sterimol/L: 16.5864

Surface and Volume Properties
Accessible surface: 529.654	Positive charged surface: 350.009	Negative charged surface: 179.645	Volume: 290.125
Hydrophobic surface: 467.377	Hydrophilic surface: 62.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.