MMsINC Database Search


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MMsINC code: MMs00332739

Type: Ionized
Formula: C₁₈H₂₇N₆O+

SMILES:

O=C(N)C1CC[NH+](CC1)C(C(C)C)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C18H26N6O/c1-13(2)16(23-10-8-15(9-11-23)17(19)25)18-20-21-22-24(18)12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H2,19,25)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0962 kcal/mol

Physical Properties
Molecular Weight: 343.455 g/mol	logS: -1.99442	SlogP: 0.5606	Reactive groups: 0

Topological Properties
Globularity: 0.18358	Sterimol/B1: 2.37633	Sterimol/B2: 4.80991	Sterimol/B3: 5.2123
Sterimol/B4: 7.13621	Sterimol/L: 16.3721

Surface and Volume Properties
Accessible surface: 580.025	Positive charged surface: 376.471	Negative charged surface: 171.858	Volume: 348.75
Hydrophobic surface: 403.935	Hydrophilic surface: 176.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00332738
ASINEX-ZINC04399662