MMsINC Database Search


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MMsINC code: MMs02750380

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n12c(C=CC=C1)c(C)c(C)c2Cc1n2c(C=CC=C2)c(C)c1C

InChI:

InChI=1/C21H22N2/c1-14-16(3)20(22-11-7-5-9-18(14)22)13-21-17(4)15(2)19-10-6-8-12-23(19)21/h5-12H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1294 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -2.91741	SlogP: 5.10905	Reactive groups: 0

Topological Properties
Globularity: 0.132903	Sterimol/B1: 2.43806	Sterimol/B2: 2.50749	Sterimol/B3: 5.08557
Sterimol/B4: 7.89339	Sterimol/L: 13.7341

Surface and Volume Properties
Accessible surface: 533.663	Positive charged surface: 309.109	Negative charged surface: 224.554	Volume: 321.875
Hydrophobic surface: 517.438	Hydrophilic surface: 16.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.