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MMsINC code: MMs03524172

Type: Neutral
Formula: C₁₉H₂₃N₄O₂+

SMILES:

O=C(NCC(=O)N1CC[N+](CC1)=C1NC=CC=C1)c1ccccc1C

InChI:

InChI=1/C19H22N4O2/c1-15-6-2-3-7-16(15)19(25)21-14-18(24)23-12-10-22(11-13-23)17-8-4-5-9-20-17/h2-9H,10-14H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.073 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -3.28454	SlogP: 0.65112	Reactive groups: 0

Topological Properties
Globularity: 0.0145212	Sterimol/B1: 1.969	Sterimol/B2: 2.79538	Sterimol/B3: 3.30496
Sterimol/B4: 6.78262	Sterimol/L: 20.1339

Surface and Volume Properties
Accessible surface: 607.494	Positive charged surface: 422.69	Negative charged surface: 184.804	Volume: 334.875
Hydrophobic surface: 508.481	Hydrophilic surface: 99.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: no related molecules available.