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MMsINC code: MMs00364490

Type: Neutral
Formula: C₂₃H₂₃N₄+

SMILES:

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

InChI:

InChI=1/C23H22N4/c1-3-13-25-22-18(14-17-9-5-4-6-10-17)16(2)19(15-24)23-26-20-11-7-8-12-21(20)27(22)23/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)=57.1834 kcal/mol

Physical Properties
Molecular Weight: 355.465 g/mol	logS: -5.61381	SlogP: 4.17695	Reactive groups: 0

Topological Properties
Globularity: 0.233849	Sterimol/B1: 2.21106	Sterimol/B2: 3.11404	Sterimol/B3: 6.48711
Sterimol/B4: 10.9914	Sterimol/L: 15.6662

Surface and Volume Properties
Accessible surface: 631.164	Positive charged surface: 391.251	Negative charged surface: 239.913	Volume: 370
Hydrophobic surface: 491.432	Hydrophilic surface: 139.732

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

MMs00364491
ASINEX-ZINC04714810