MMsINC Database Search


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MMsINC code: MMs00399576

Type: Ionized
Formula: C₁₄H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1cc2nc(n(c2cc1)C)C

InChI:

InChI=1/C14H20N4O/c1-10-16-12-9-11(5-6-13(12)18(10)4)14(19)15-7-8-17(2)3/h5-6,9H,7-8H2,1-4H3,(H,15,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8407 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -1.71051	SlogP: 0.11522	Reactive groups: 0

Topological Properties
Globularity: 0.0307744	Sterimol/B1: 2.5753	Sterimol/B2: 3.27704	Sterimol/B3: 3.64161
Sterimol/B4: 5.46746	Sterimol/L: 17.1639

Surface and Volume Properties
Accessible surface: 533.124	Positive charged surface: 418.032	Negative charged surface: 115.092	Volume: 273.125
Hydrophobic surface: 409.543	Hydrophilic surface: 123.581

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:

MMs00399575
ASINEX-ZINC04902760