MMsINC Database Search


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MMsINC code: MMs02810670

Type: Neutral
Formula: C₂₂H₂₂N₂

SMILES:

n1c2c(n(C(CC)C)c1Cc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C22H22N2/c1-3-16(2)24-21-14-7-6-13-20(21)23-22(24)15-18-11-8-10-17-9-4-5-12-19(17)18/h4-14,16H,3,15H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.813 kcal/mol

Physical Properties
Molecular Weight: 314.432 g/mol	logS: -6.06741	SlogP: 5.84677	Reactive groups: 0

Topological Properties
Globularity: 0.142663	Sterimol/B1: 2.07323	Sterimol/B2: 2.49894	Sterimol/B3: 4.76957
Sterimol/B4: 9.42474	Sterimol/L: 13.4575

Surface and Volume Properties
Accessible surface: 562.191	Positive charged surface: 324.515	Negative charged surface: 227.322	Volume: 332
Hydrophobic surface: 508.192	Hydrophilic surface: 53.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.