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MMsINC code: MMs03321419

Type: Ionized
Formula: C₂₁H₂₃N₄O+

SMILES:

O=C(NN=C1CC[NH+](CC1)Cc1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H22N4O/c26-21(19-14-22-20-9-5-4-8-18(19)20)24-23-17-10-12-25(13-11-17)15-16-6-2-1-3-7-16/h1-9,14,22H,10-13,15H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1579 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -3.91303	SlogP: 2.399	Reactive groups: 0

Topological Properties
Globularity: 0.0492678	Sterimol/B1: 2.72079	Sterimol/B2: 3.5578	Sterimol/B3: 3.67599
Sterimol/B4: 7.65773	Sterimol/L: 19.5152

Surface and Volume Properties
Accessible surface: 643.347	Positive charged surface: 393.688	Negative charged surface: 243.814	Volume: 351.625
Hydrophobic surface: 516.315	Hydrophilic surface: 127.032

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

search links for this molecule:

Parent related molecule:

MMs03321418
PUBCHEM-ZINC05603129