MMsINC Database Search


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MMsINC code: MMs02806611

Type: Neutral
Formula: C₂₃H₂₂N₂

SMILES:

n1c2c(n(Cc3cc(C)c(cc3)C)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C23H22N2/c1-17-12-13-20(14-18(17)2)16-25-22-11-7-6-10-21(22)24-23(25)15-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4025 kcal/mol

Physical Properties
Molecular Weight: 326.443 g/mol	logS: -6.04908	SlogP: 5.55861	Reactive groups: 0

Topological Properties
Globularity: 0.111404	Sterimol/B1: 2.58886	Sterimol/B2: 2.73199	Sterimol/B3: 4.89233
Sterimol/B4: 9.37534	Sterimol/L: 15.4717

Surface and Volume Properties
Accessible surface: 604.862	Positive charged surface: 345.715	Negative charged surface: 259.147	Volume: 347.25
Hydrophobic surface: 577.037	Hydrophilic surface: 27.825

Pharmacophoric Properties
Hydrogen bond donors: 0	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.