MMsINC Database Search


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MMsINC code: MMs01606187

Type: Neutral
Formula: C₂₂H₂₆N₄

SMILES:

n1ccn(c1)-c1ccc(cc1)CNC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H26N4/c1-2-4-20(5-3-1)17-25-13-10-21(11-14-25)24-16-19-6-8-22(9-7-19)26-15-12-23-18-26/h1-9,12,15,18,21,24H,10-11,13-14,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1458 kcal/mol

Physical Properties
Molecular Weight: 346.478 g/mol	logS: -3.66564	SlogP: 4.1593	Reactive groups: 0

Topological Properties
Globularity: 0.0412948	Sterimol/B1: 2.43347	Sterimol/B2: 3.60022	Sterimol/B3: 3.60929
Sterimol/B4: 6.9038	Sterimol/L: 19.946

Surface and Volume Properties
Accessible surface: 658.76	Positive charged surface: 448.184	Negative charged surface: 210.577	Volume: 363.875
Hydrophobic surface: 595.634	Hydrophilic surface: 63.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01606189
ENAMINE-ZINC05268617