MMsINC Database Search


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MMsINC code: MMs02697111

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

n1c2c(n(Cc3ccc(cc3)C)c1Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C22H21N3/c1-16-10-12-18(13-11-16)15-25-21-9-4-3-8-20(21)24-22(25)23-19-7-5-6-17(2)14-19/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)=77.2811 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -6.63639	SlogP: 5.71144	Reactive groups: 0

Topological Properties
Globularity: 0.177768	Sterimol/B1: 2.16819	Sterimol/B2: 2.70381	Sterimol/B3: 5.83998
Sterimol/B4: 10.2251	Sterimol/L: 14.3914

Surface and Volume Properties
Accessible surface: 610.728	Positive charged surface: 355.468	Negative charged surface: 255.26	Volume: 341.375
Hydrophobic surface: 575.567	Hydrophilic surface: 35.161

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.