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MMsINC code: MMs00490821

Type: Ionized
Formula: C₁₉H₁₉N₄O+

SMILES:

O=C1N(CC[NH3+])C(c2c1[nH]nc2-c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H18N4O/c20-11-12-23-18(14-9-5-2-6-10-14)15-16(13-7-3-1-4-8-13)21-22-17(15)19(23)24/h1-10,18H,11-12,20H2,(H,21,22)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9514 kcal/mol

Physical Properties
Molecular Weight: 319.388 g/mol	logS: -3.96643	SlogP: 1.9593	Reactive groups: 0

Topological Properties
Globularity: 0.1863	Sterimol/B1: 2.29309	Sterimol/B2: 4.25863	Sterimol/B3: 5.33785
Sterimol/B4: 6.83922	Sterimol/L: 14.6759

Surface and Volume Properties
Accessible surface: 564.118	Positive charged surface: 368.551	Negative charged surface: 195.567	Volume: 315.875
Hydrophobic surface: 380.188	Hydrophilic surface: 183.93

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00490820
CHEMBLOCK-ZINC00054555