MMsINC Database Search


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MMsINC code: MMs00816570

Type: Ionized
Formula: C₁₈H₂₃N₄O+

SMILES:

O=C(Nc1ccc(cc1)C[NH+]1CCN(CC1)c1ncccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1274 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -2.3651	SlogP: 1.2115	Reactive groups: 0

Topological Properties
Globularity: 0.0510154	Sterimol/B1: 3.09629	Sterimol/B2: 3.35465	Sterimol/B3: 4.70514
Sterimol/B4: 5.5262	Sterimol/L: 19.8502

Surface and Volume Properties
Accessible surface: 594.358	Positive charged surface: 431.785	Negative charged surface: 162.573	Volume: 323.125
Hydrophobic surface: 496.579	Hydrophilic surface: 97.779

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:

MMs00816569
CHEMBRIDGE-ZINC04977527