MMsINC Database Search


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MMsINC code: MMs03453401

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1ccn(c1)-c1ccc(NCc2ccc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C22H19N3/c1-2-4-19(5-3-1)20-8-6-18(7-9-20)16-24-21-10-12-22(13-11-21)25-15-14-23-17-25/h1-15,17,24H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.808 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -5.69771	SlogP: 5.4178	Reactive groups: 0

Topological Properties
Globularity: 0.038852	Sterimol/B1: 3.39285	Sterimol/B2: 3.6129	Sterimol/B3: 3.68363
Sterimol/B4: 3.85802	Sterimol/L: 21.7018

Surface and Volume Properties
Accessible surface: 617.097	Positive charged surface: 343.103	Negative charged surface: 262.923	Volume: 335.25
Hydrophobic surface: 560.296	Hydrophilic surface: 56.801

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.