MMsINC Database Search


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MMsINC code: MMs03920596

Type: Neutral
Formula: C₂₂H₂₆N₂

SMILES:

n1c2c(cccc2)c(NC(CC)CC)cc1-c1ccc(cc1)CC

InChI:

InChI=1/C22H26N2/c1-4-16-11-13-17(14-12-16)21-15-22(23-18(5-2)6-3)19-9-7-8-10-20(19)24-21/h7-15,18H,4-6H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.386 kcal/mol

Physical Properties
Molecular Weight: 318.464 g/mol	logS: -6.21216	SlogP: 6.06467	Reactive groups: 0

Topological Properties
Globularity: 0.0832746	Sterimol/B1: 3.75317	Sterimol/B2: 4.64809	Sterimol/B3: 4.69542
Sterimol/B4: 7.67152	Sterimol/L: 15.4777

Surface and Volume Properties
Accessible surface: 613.637	Positive charged surface: 380.26	Negative charged surface: 221.81	Volume: 344.625
Hydrophobic surface: 529.374	Hydrophilic surface: 84.263

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.