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MMsINC code: MMs01442003

Type: Ionized
Formula: C₁₉H₂₁N₄O₂+

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C19H20N4O2/c1-23(2)16(13-8-4-3-5-9-13)12-20-19(25)17-14-10-6-7-11-15(14)18(24)22-21-17/h3-11,16H,12H2,1-2H3,(H,20,25)(H,22,24)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6418 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -4.00542	SlogP: 0.2316	Reactive groups: 0

Topological Properties
Globularity: 0.0884024	Sterimol/B1: 2.44027	Sterimol/B2: 3.93733	Sterimol/B3: 4.47197
Sterimol/B4: 7.25536	Sterimol/L: 17.4009

Surface and Volume Properties
Accessible surface: 591.132	Positive charged surface: 392.886	Negative charged surface: 198.246	Volume: 331.375
Hydrophobic surface: 428.544	Hydrophilic surface: 162.588

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:

MMs01442002
ENAMINE-ZINC03437912