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MMsINC code: MMs03800282

Type: Ionized
Formula: C₂₂H₂₅N₄+

SMILES:

[NH2+](Cc1cn[nH]c1-c1cc(C)c(cc1)C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H24N4/c1-15-7-8-17(11-16(15)2)22-19(14-25-26-22)12-23-10-9-18-13-24-21-6-4-3-5-20(18)21/h3-8,11,13-14,23-24H,9-10,12H2,1-2H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5137 kcal/mol

Physical Properties
Molecular Weight: 345.47 g/mol	logS: -4.99932	SlogP: 3.74731	Reactive groups: 0

Topological Properties
Globularity: 0.124544	Sterimol/B1: 2.40256	Sterimol/B2: 3.50554	Sterimol/B3: 4.70647
Sterimol/B4: 9.2821	Sterimol/L: 15.6562

Surface and Volume Properties
Accessible surface: 602.964	Positive charged surface: 405.781	Negative charged surface: 192.706	Volume: 362.875
Hydrophobic surface: 470.757	Hydrophilic surface: 132.207

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs03800281
PUBCHEM-ZINC06565394