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MMsINC code: MMs00636474

Type: Neutral
Formula: C₂₃H₂₃N₄+

SMILES:

[nH+]1c2n(c3c1cccc3)C(NCCc1ccccc1)=C(CC)C(C)=C2C#N

InChI:

InChI=1/C23H22N4/c1-3-18-16(2)19(15-24)23-26-20-11-7-8-12-21(20)27(23)22(18)25-14-13-17-9-5-4-6-10-17/h4-12,25H,3,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3051 kcal/mol

Physical Properties
Molecular Weight: 355.465 g/mol	logS: -5.60741	SlogP: 4.17695	Reactive groups: 0

Topological Properties
Globularity: 0.197087	Sterimol/B1: 2.30629	Sterimol/B2: 2.52863	Sterimol/B3: 6.46835
Sterimol/B4: 10.622	Sterimol/L: 15.7801

Surface and Volume Properties
Accessible surface: 638.382	Positive charged surface: 382.217	Negative charged surface: 256.164	Volume: 368.75
Hydrophobic surface: 501.056	Hydrophilic surface: 137.326

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00636475
CHEMBRIDGE-ZINC00623097