MMsINC Database Search


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MMsINC code: MMs02263601

Type: Ionized
Formula: C₁₉H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc(ccc2ccc1)-c1cccnc1

InChI:

InChI=1/C19H20N4O/c1-23(2)12-11-21-19(24)16-7-3-5-14-8-9-17(22-18(14)16)15-6-4-10-20-13-15/h3-10,13H,11-12H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5307 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -3.13009	SlogP: 1.1711	Reactive groups: 0

Topological Properties
Globularity: 0.0659124	Sterimol/B1: 2.26196	Sterimol/B2: 4.78697	Sterimol/B3: 6.69537
Sterimol/B4: 7.58194	Sterimol/L: 14.3649

Surface and Volume Properties
Accessible surface: 593.851	Positive charged surface: 433.962	Negative charged surface: 149.708	Volume: 326.375
Hydrophobic surface: 473.333	Hydrophilic surface: 120.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02263600
NCID-ZINC01613466