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MMsINC code: MMs02372268

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

O=C(NCCC[NH2+]CCN)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H24N4O/c22-11-14-23-12-6-13-24-21(26)18-15-20(16-7-2-1-3-8-16)25-19-10-5-4-9-17(18)19/h1-5,7-10,15,23H,6,11-14,22H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9365 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -4.15041	SlogP: 1.5438	Reactive groups: 0

Topological Properties
Globularity: 0.0401761	Sterimol/B1: 2.55693	Sterimol/B2: 3.55186	Sterimol/B3: 3.70198
Sterimol/B4: 11.7324	Sterimol/L: 18.2734

Surface and Volume Properties
Accessible surface: 675.246	Positive charged surface: 461.832	Negative charged surface: 204.327	Volume: 363.5
Hydrophobic surface: 516.9	Hydrophilic surface: 158.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02372267
NCID-ZINC01856881