MMsINC Database Search


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MMsINC code: MMs00600289

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1c(c2cc(ccc2nc1Nc1ccccc1C)C)-c1ccccc1

InChI:

InChI=1/C22H19N3/c1-15-12-13-20-18(14-15)21(17-9-4-3-5-10-17)25-22(24-20)23-19-11-7-6-8-16(19)2/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)=90.5495 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -7.38605	SlogP: 5.65724	Reactive groups: 0

Topological Properties
Globularity: 0.0378866	Sterimol/B1: 2.42583	Sterimol/B2: 2.571	Sterimol/B3: 3.67765
Sterimol/B4: 9.37034	Sterimol/L: 15.3586

Surface and Volume Properties
Accessible surface: 595.215	Positive charged surface: 345.003	Negative charged surface: 242.708	Volume: 331.75
Hydrophobic surface: 548.794	Hydrophilic surface: 46.421

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.