MMsINC Database Search


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MMsINC code: MMs00417201

Type: Ionized
Formula: C₁₈H₂₃N₆O+

SMILES:

O1CC[NH+](CC1)C(c1ccc(cc1)C#N)c1nnnn1C1CCCC1

InChI:

InChI=1/C18H22N6O/c19-13-14-5-7-15(8-6-14)17(23-9-11-25-12-10-23)18-20-21-22-24(18)16-3-1-2-4-16/h5-8,16-17H,1-4,9-12H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7522 kcal/mol

Physical Properties
Molecular Weight: 339.423 g/mol	logS: -2.27458	SlogP: 0.855384	Reactive groups: 0

Topological Properties
Globularity: 0.140064	Sterimol/B1: 2.52107	Sterimol/B2: 5.19059	Sterimol/B3: 5.46261
Sterimol/B4: 8.35919	Sterimol/L: 13.8829

Surface and Volume Properties
Accessible surface: 578.001	Positive charged surface: 391.565	Negative charged surface: 152.742	Volume: 334.875
Hydrophobic surface: 449.558	Hydrophilic surface: 128.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00417200
ASINEX-ZINC04968292