MMsINC Database Search


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MMsINC code: MMs02641213

Type: Ionized
Formula: C₁₉H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C19H20N4O/c1-23(2)12-11-21-19(24)16-13-18(14-7-9-20-10-8-14)22-17-6-4-3-5-15(16)17/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)=71.5477 kcal/mol

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

Topological Properties
Globularity: 0.0538198	Sterimol/B1: 2.5722	Sterimol/B2: 4.77515	Sterimol/B3: 6.06181
Sterimol/B4: 7.52407	Sterimol/L: 15.7763

Surface and Volume Properties
Accessible surface: 610.449	Positive charged surface: 446.35	Negative charged surface: 153.228	Volume: 329.125
Hydrophobic surface: 478.036	Hydrophilic surface: 132.413

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

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Parent related molecule:

MMs02641212
PUBCHEM-ZINC00217721