MMsINC Database Search


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MMsINC code: MMs03174486

Type: Neutral
Formula: C₂₂H₂₄N₂

SMILES:

n1c2c(cccc2)c(cc1\C=C\c1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C22H24N2/c1-4-24(5-2)20-14-11-18(12-15-20)10-13-19-16-17(3)21-8-6-7-9-22(21)23-19/h6-16H,4-5H2,1-3H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6634 kcal/mol

Physical Properties
Molecular Weight: 316.448 g/mol	logS: -5.42937	SlogP: 5.55982	Reactive groups: 0

Topological Properties
Globularity: 0.018701	Sterimol/B1: 2.09814	Sterimol/B2: 2.7962	Sterimol/B3: 4.45604
Sterimol/B4: 6.9176	Sterimol/L: 18.3023

Surface and Volume Properties
Accessible surface: 617.633	Positive charged surface: 377.494	Negative charged surface: 234.96	Volume: 343.75
Hydrophobic surface: 539.99	Hydrophilic surface: 77.643

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.