MMsINC Database Search


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MMsINC code: MMs02638447

Type: Ionized
Formula: C₁₉H₂₆N₅+

SMILES:

[NH+](CCN(Cc1ccccc1)c1nccc(N(C)C)c1C#N)(C)C

InChI:

InChI=1/C19H25N5/c1-22(2)12-13-24(15-16-8-6-5-7-9-16)19-17(14-20)18(23(3)4)10-11-21-19/h5-11H,12-13,15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2686 kcal/mol

Physical Properties
Molecular Weight: 324.452 g/mol	logS: -2.28515	SlogP: 1.43678	Reactive groups: 0

Topological Properties
Globularity: 0.144451	Sterimol/B1: 2.17816	Sterimol/B2: 3.34438	Sterimol/B3: 4.6258
Sterimol/B4: 8.70794	Sterimol/L: 13.9406

Surface and Volume Properties
Accessible surface: 602.083	Positive charged surface: 491.085	Negative charged surface: 110.997	Volume: 352.875
Hydrophobic surface: 499.398	Hydrophilic surface: 102.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02638446
PUBCHEM-ZINC00197454