MMsINC Database Search


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MMsINC code: MMs00256101

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1c(nc2c(cccc2)c1Nc1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C22H19N3/c1-15-12-13-18(14-16(15)2)23-22-19-10-6-7-11-20(19)24-21(25-22)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8055 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -7.6995	SlogP: 5.65724	Reactive groups: 0

Topological Properties
Globularity: 0.03599	Sterimol/B1: 2.62913	Sterimol/B2: 4.04556	Sterimol/B3: 6.46382
Sterimol/B4: 7.63412	Sterimol/L: 14.4381

Surface and Volume Properties
Accessible surface: 589.89	Positive charged surface: 329.285	Negative charged surface: 250.931	Volume: 332.75
Hydrophobic surface: 549.813	Hydrophilic surface: 40.077

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.