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MMsINC code: MMs03722974

Type: Ionized
Formula: C₂₂H₂₇N₄+

SMILES:

[NH+]1(CCN(CC1)c1cccc(C)c1C)Cc1cn[nH]c1-c1ccccc1

InChI:

InChI=1/C22H26N4/c1-17-7-6-10-21(18(17)2)26-13-11-25(12-14-26)16-20-15-23-24-22(20)19-8-4-3-5-9-19/h3-10,15H,11-14,16H2,1-2H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.344 kcal/mol

Physical Properties
Molecular Weight: 347.486 g/mol	logS: -4.56814	SlogP: 2.86504	Reactive groups: 0

Topological Properties
Globularity: 0.119348	Sterimol/B1: 4.11854	Sterimol/B2: 4.13807	Sterimol/B3: 4.86786
Sterimol/B4: 6.18166	Sterimol/L: 15.9352

Surface and Volume Properties
Accessible surface: 618.544	Positive charged surface: 433.307	Negative charged surface: 185.237	Volume: 370.25
Hydrophobic surface: 532.281	Hydrophilic surface: 86.263

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03722973
PUBCHEM-ZINC06420887