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MMsINC code: MMs01531807

Type: Neutral
Formula: C₂₁H₂₁N₄+

SMILES:

[nH+]1c(cccc1NC(c1c2c([nH]c1C)cccc2)c1ncccc1)C

InChI:

InChI=1/C21H20N4/c1-14-8-7-12-19(23-14)25-21(18-11-5-6-13-22-18)20-15(2)24-17-10-4-3-9-16(17)20/h3-13,21,24H,1-2H3,(H,23,25)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6908 kcal/mol

Physical Properties
Molecular Weight: 329.427 g/mol	logS: -3.55733	SlogP: 4.29084	Reactive groups: 0

Topological Properties
Globularity: 0.243599	Sterimol/B1: 2.37824	Sterimol/B2: 4.22685	Sterimol/B3: 5.47623
Sterimol/B4: 8.83726	Sterimol/L: 15.268

Surface and Volume Properties
Accessible surface: 606.482	Positive charged surface: 380.691	Negative charged surface: 222.442	Volume: 339.5
Hydrophobic surface: 541.975	Hydrophilic surface: 64.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01531808
ENAMINE-ZINC04148689