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MMsINC code: MMs00946391

Type: Neutral
Formula: C₂₅H₂₃N₄+

SMILES:

[nH+]1c-2n(N=C(c3c-2cccc3)c2ccccc2)c2cc(N3CCCCC3)ccc12

InChI:

InChI=1/C25H22N4/c1-3-9-18(10-4-1)24-20-11-5-6-12-21(20)25-26-22-14-13-19(17-23(22)29(25)27-24)28-15-7-2-8-16-28/h1,3-6,9-14,17H,2,7-8,15-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.698 kcal/mol

Physical Properties
Molecular Weight: 379.487 g/mol	logS: -7.46976	SlogP: 4.7268	Reactive groups: 0

Topological Properties
Globularity: 0.0483781	Sterimol/B1: 2.4638	Sterimol/B2: 3.60561	Sterimol/B3: 3.62125
Sterimol/B4: 10.0055	Sterimol/L: 16.5577

Surface and Volume Properties
Accessible surface: 659.96	Positive charged surface: 443.343	Negative charged surface: 216.618	Volume: 380.625
Hydrophobic surface: 591.465	Hydrophilic surface: 68.495

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

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Ions/Tautomers related molecules

MMs00946392
CHEMDIV-ZINC04739206