MMsINC Database Search


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MMsINC code: MMs00928580

Type: Neutral
Formula: C₂₅H₂₉N₅+2

SMILES:

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

InChI:

InChI=1/C25H27N5/c1-18-20(16-19-10-5-4-6-11-19)24(27-14-9-15-29(2)3)30-23-13-8-7-12-22(23)28-25(30)21(18)17-26/h4-8,10-13,27H,9,14-16H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.037 kcal/mol

Physical Properties
Molecular Weight: 399.542 g/mol	logS: -5.1601	SlogP: 2.30155	Reactive groups: 0

Topological Properties
Globularity: 0.144055	Sterimol/B1: 2.26003	Sterimol/B2: 5.54571	Sterimol/B3: 7.10399
Sterimol/B4: 10.1267	Sterimol/L: 16.9795

Surface and Volume Properties
Accessible surface: 710.294	Positive charged surface: 494.609	Negative charged surface: 215.685	Volume: 421.75
Hydrophobic surface: 530.661	Hydrophilic surface: 179.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs00928582
CHEMDIV-ZINC04135821