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MMsINC code: MMs00930034

Type: Neutral
Formula: C₂₆H₂₁N₄+

SMILES:

[nH+]1c2n(c3c1cccc3)C(Nc1ccccc1)=C(Cc1ccccc1)C(C)=C2C#N

InChI:

InChI=1/C26H20N4/c1-18-21(16-19-10-4-2-5-11-19)25(28-20-12-6-3-7-13-20)30-24-15-9-8-14-23(24)29-26(30)22(18)17-27/h2-15,28H,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.799 kcal/mol

Physical Properties
Molecular Weight: 389.482 g/mol	logS: -6.90869	SlogP: 5.28945	Reactive groups: 0

Topological Properties
Globularity: 0.24411	Sterimol/B1: 2.50602	Sterimol/B2: 5.03181	Sterimol/B3: 7.19217
Sterimol/B4: 9.45381	Sterimol/L: 15.7491

Surface and Volume Properties
Accessible surface: 657.776	Positive charged surface: 373.513	Negative charged surface: 284.263	Volume: 397.375
Hydrophobic surface: 543.248	Hydrophilic surface: 114.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00930035
CHEMDIV-ZINC04160107