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MMsINC code: MMs01690295

Type: Ionized
Formula: C₁₈H₂₃N₄O+

SMILES:

O=C(Nc1cc(ccc1)C)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4O/c1-15-5-4-6-16(13-15)20-18(23)14-21-9-11-22(12-10-21)17-7-2-3-8-19-17/h2-8,13H,9-12,14H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5291 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -2.8581	SlogP: 0.73362	Reactive groups: 0

Topological Properties
Globularity: 0.05005	Sterimol/B1: 2.49679	Sterimol/B2: 2.86526	Sterimol/B3: 4.74062
Sterimol/B4: 5.26324	Sterimol/L: 19.9316

Surface and Volume Properties
Accessible surface: 603.568	Positive charged surface: 433.754	Negative charged surface: 169.814	Volume: 320.75
Hydrophobic surface: 519.926	Hydrophilic surface: 83.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01690294
ENAMINE-ZINC06648875