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MMsINC code: MMs01905973

Type: Neutral
Formula: C₂₃H₂₅N₄+

SMILES:

[NH+]1(CCN(\N=C\c2ncccc2)CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N4/c1-3-9-20(10-4-1)23(21-11-5-2-6-12-21)26-15-17-27(18-16-26)25-19-22-13-7-8-14-24-22/h1-14,19,23H,15-18H2/p+1/b25-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.578 kcal/mol

Physical Properties
Molecular Weight: 357.481 g/mol	logS: -3.71155	SlogP: 2.5011	Reactive groups: 0

Topological Properties
Globularity: 0.180496	Sterimol/B1: 2.45047	Sterimol/B2: 3.99354	Sterimol/B3: 5.16688
Sterimol/B4: 9.54773	Sterimol/L: 16.3262

Surface and Volume Properties
Accessible surface: 661.219	Positive charged surface: 453.867	Negative charged surface: 207.352	Volume: 379.5
Hydrophobic surface: 619.201	Hydrophilic surface: 42.018

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01905974
IBS-ZINC04898634