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MMsINC code: MMs03572205

Type: Ionized
Formula: C₂₂H₂₇N₄+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1)Cc1cn[nH]c1-c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6075 kcal/mol

Physical Properties
Molecular Weight: 347.486 g/mol	logS: -4.88159	SlogP: 2.86504	Reactive groups: 0

Topological Properties
Globularity: 0.164365	Sterimol/B1: 2.02265	Sterimol/B2: 3.49391	Sterimol/B3: 5.17477
Sterimol/B4: 10.2371	Sterimol/L: 14.9071

Surface and Volume Properties
Accessible surface: 628.29	Positive charged surface: 441.322	Negative charged surface: 186.968	Volume: 367.75
Hydrophobic surface: 542.294	Hydrophilic surface: 85.996

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:

MMs03572204
PUBCHEM-ZINC06160925