MMsINC Database Search


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MMsINC code: MMs00143063

Type: Neutral
Formula: C₂₅H₂₅N₄+

SMILES:

[nH+]1c2n(c3c1cccc3)C(N1CCCCC1)=C(Cc1ccccc1)C(C)=C2C#N

InChI:

InChI=1/C25H24N4/c1-18-20(16-19-10-4-2-5-11-19)25(28-14-8-3-9-15-28)29-23-13-7-6-12-22(23)27-24(29)21(18)17-26/h2,4-7,10-13H,3,8-9,14-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4706 kcal/mol

Physical Properties
Molecular Weight: 381.503 g/mol	logS: -5.96993	SlogP: 4.66325	Reactive groups: 0

Topological Properties
Globularity: 0.184458	Sterimol/B1: 2.44051	Sterimol/B2: 4.65647	Sterimol/B3: 6.42102
Sterimol/B4: 9.17303	Sterimol/L: 16.0264

Surface and Volume Properties
Accessible surface: 623.201	Positive charged surface: 403.415	Negative charged surface: 219.786	Volume: 392.875
Hydrophobic surface: 506.52	Hydrophilic surface: 116.681

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

MMs00143064
ASINEX-ZINC00628280