MMsINC Database Search


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MMsINC code: MMs02263599

Type: Ionized
Formula: C₁₉H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc(cnc2ccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.738 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -3.09889	SlogP: 1.1711	Reactive groups: 0

Topological Properties
Globularity: 0.089263	Sterimol/B1: 2.29477	Sterimol/B2: 5.05099	Sterimol/B3: 6.56776
Sterimol/B4: 7.69619	Sterimol/L: 13.9315

Surface and Volume Properties
Accessible surface: 592.002	Positive charged surface: 421.109	Negative charged surface: 167.167	Volume: 327
Hydrophobic surface: 470.567	Hydrophilic surface: 121.435

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:

MMs02263598
NCID-ZINC01613465