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PUBCHEM-ZINC03795847

MMsINC code: MMs03076412

Type: Ionized
Formula: C₁₉H₂₁N₄O₂+

SMILES:

O=C1Nc2c(N(c3ncccc13)C(=O)C1CCC[NH+](C1)C)cccc2

InChI:

InChI=1/C19H20N4O2/c1-22-11-5-6-13(12-22)19(25)23-16-9-3-2-8-15(16)21-18(24)14-7-4-10-20-17(14)23/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,21,24)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.928 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -2.86481	SlogP: 1.2367	Reactive groups: 0

Topological Properties
Globularity: 0.248004	Sterimol/B1: 2.54722	Sterimol/B2: 3.14719	Sterimol/B3: 6.13497
Sterimol/B4: 7.84822	Sterimol/L: 13.871

Surface and Volume Properties
Accessible surface: 562.041	Positive charged surface: 398.623	Negative charged surface: 163.417	Volume: 328
Hydrophobic surface: 425.729	Hydrophilic surface: 136.312

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

MMs03076411
PUBCHEM-ZINC03795847