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MMsINC code: MMs01680752

Type: Neutral
Formula: C₁₉H₂₃N₄O₃+

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C[NH+](CC(=O)NC(=O)NCC=C)C

InChI:

InChI=1/C19H22N4O3/c1-3-11-20-19(26)22-18(25)13-23(2)12-17(24)21-16-10-6-8-14-7-4-5-9-15(14)16/h3-10H,1,11-13H2,2H3,(H,21,24)(H2,20,22,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8111 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -4.23568	SlogP: 0.3048	Reactive groups: 0

Topological Properties
Globularity: 0.0174379	Sterimol/B1: 1.99049	Sterimol/B2: 4.61203	Sterimol/B3: 4.97481
Sterimol/B4: 5.49617	Sterimol/L: 22.4237

Surface and Volume Properties
Accessible surface: 682.448	Positive charged surface: 426.573	Negative charged surface: 243.944	Volume: 354.125
Hydrophobic surface: 459.953	Hydrophilic surface: 222.495

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules

MMs01680753
ENAMINE-ZINC06589661