MMsINC Database Search


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MMsINC code: MMs03046701

Type: Ionized
Formula: C₂₀H₂₆N₅+

SMILES:

[NH+]1(CCC(CC1)c1nn(c2NCCCCc12)-c1ccccc1C#N)C

InChI:

InChI=1/C20H25N5/c1-24-12-9-15(10-13-24)19-17-7-4-5-11-22-20(17)25(23-19)18-8-3-2-6-16(18)14-21/h2-3,6,8,15,22H,4-5,7,9-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1804 kcal/mol

Physical Properties
Molecular Weight: 336.463 g/mol	logS: -3.07324	SlogP: 1.88425	Reactive groups: 0

Topological Properties
Globularity: 0.0868823	Sterimol/B1: 3.52959	Sterimol/B2: 3.95089	Sterimol/B3: 5.72412
Sterimol/B4: 6.93374	Sterimol/L: 14.974

Surface and Volume Properties
Accessible surface: 592.387	Positive charged surface: 455.077	Negative charged surface: 137.309	Volume: 348
Hydrophobic surface: 477.224	Hydrophilic surface: 115.163

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03046700
PUBCHEM-ZINC03697036