MMsINC Database Search


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MMsINC code: MMs02696905

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

n1c2c(n(Cc3ccccc3)c1NCCc1ccccc1)cccc2

InChI:

InChI=1/C22H21N3/c1-3-9-18(10-4-1)15-16-23-22-24-20-13-7-8-14-21(20)25(22)17-19-11-5-2-6-12-19/h1-14H,15-17H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7745 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -5.69406	SlogP: 5.00557	Reactive groups: 0

Topological Properties
Globularity: 0.079299	Sterimol/B1: 3.23646	Sterimol/B2: 4.37376	Sterimol/B3: 5.9298
Sterimol/B4: 6.39983	Sterimol/L: 16.2256

Surface and Volume Properties
Accessible surface: 624.455	Positive charged surface: 360.514	Negative charged surface: 263.941	Volume: 340
Hydrophobic surface: 575.995	Hydrophilic surface: 48.46

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.