MMsINC Database Search


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MMsINC code: MMs03920603

Type: Neutral
Formula: C₂₂H₂₄N₂

SMILES:

n1c2c(cccc2)c(NC2CCCC2)cc1-c1ccc(cc1)CC

InChI:

InChI=1/C22H24N2/c1-2-16-11-13-17(14-12-16)21-15-22(23-18-7-3-4-8-18)19-9-5-6-10-20(19)24-21/h5-6,9-15,18H,2-4,7-8H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9103 kcal/mol

Physical Properties
Molecular Weight: 316.448 g/mol	logS: -6.11012	SlogP: 5.81867	Reactive groups: 0

Topological Properties
Globularity: 0.0451674	Sterimol/B1: 2.50697	Sterimol/B2: 4.47378	Sterimol/B3: 4.50157
Sterimol/B4: 8.63951	Sterimol/L: 15.9635

Surface and Volume Properties
Accessible surface: 605.009	Positive charged surface: 382.165	Negative charged surface: 212.488	Volume: 339.375
Hydrophobic surface: 558.56	Hydrophilic surface: 46.449

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.