MMsINC Database Search


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MMsINC code: MMs03303459

Type: Neutral
Formula: C₂₂H₂₈N₂

SMILES:

n1c2c(n(Cc3c(C)c(cc(C)c3C)C)c1CCCC)cccc2

InChI:

InChI=1/C22H28N2/c1-6-7-12-22-23-20-10-8-9-11-21(20)24(22)14-19-17(4)15(2)13-16(3)18(19)5/h8-11,13H,6-7,12,14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.679 kcal/mol

Physical Properties
Molecular Weight: 320.48 g/mol	logS: -6.58667	SlogP: 5.92725	Reactive groups: 0

Topological Properties
Globularity: 0.213599	Sterimol/B1: 2.44637	Sterimol/B2: 3.18216	Sterimol/B3: 6.1779
Sterimol/B4: 7.91621	Sterimol/L: 13.8699

Surface and Volume Properties
Accessible surface: 554.595	Positive charged surface: 364.565	Negative charged surface: 190.03	Volume: 346.875
Hydrophobic surface: 502.722	Hydrophilic surface: 51.873

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.