MMsINC Database Search


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MMsINC code: MMs02697066

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

n1c2c(n(Cc3ccccc3)c1Nc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C22H21N3/c1-16-12-13-17(2)20(14-16)24-22-23-19-10-6-7-11-21(19)25(22)15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1394 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -6.32294	SlogP: 5.71144	Reactive groups: 0

Topological Properties
Globularity: 0.137453	Sterimol/B1: 2.81436	Sterimol/B2: 4.65659	Sterimol/B3: 5.05562
Sterimol/B4: 7.6887	Sterimol/L: 14.0679

Surface and Volume Properties
Accessible surface: 595.714	Positive charged surface: 342.349	Negative charged surface: 253.365	Volume: 339.75
Hydrophobic surface: 563.973	Hydrophilic surface: 31.741

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