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MMsINC code: MMs01694686

Type: Neutral
Formula: C₂₂H₂₃N₅+2

SMILES:

[nH+]1c2c([nH]c1-c1ccc([nH+]c1)N1CCN(CC1)c1ccccc1)cccc2

InChI:

InChI=1/C22H21N5/c1-2-6-18(7-3-1)26-12-14-27(15-13-26)21-11-10-17(16-23-21)22-24-19-8-4-5-9-20(19)25-22/h1-11,16H,12-15H2,(H,24,25)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.925 kcal/mol

Physical Properties
Molecular Weight: 357.461 g/mol	logS: -5.29258	SlogP: 2.7897	Reactive groups: 0

Topological Properties
Globularity: 0.0187691	Sterimol/B1: 2.94553	Sterimol/B2: 3.12016	Sterimol/B3: 4.00745
Sterimol/B4: 4.02178	Sterimol/L: 22.0147

Surface and Volume Properties
Accessible surface: 654.937	Positive charged surface: 461.463	Negative charged surface: 193.474	Volume: 363
Hydrophobic surface: 526.506	Hydrophilic surface: 128.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs01694687
ENAMINE-ZINC06657510