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MMsINC code: MMs01264497

Type: Ionized
Formula: C₂₀H₂₁N₄O₂+

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H20N4O2/c25-19-17-9-5-4-8-16(17)18(21-22-19)20(26)24-12-10-23(11-13-24)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.392 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -4.04827	SlogP: 0.3278	Reactive groups: 0

Topological Properties
Globularity: 0.155158	Sterimol/B1: 2.99615	Sterimol/B2: 4.20565	Sterimol/B3: 5.61303
Sterimol/B4: 7.27277	Sterimol/L: 15.1812

Surface and Volume Properties
Accessible surface: 599.702	Positive charged surface: 380.348	Negative charged surface: 219.354	Volume: 341.875
Hydrophobic surface: 449.453	Hydrophilic surface: 150.249

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:

MMs01264496
ENAMINE-ZINC02634340