MMsINC Database Search


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MMsINC code: MMs01289916

Type: Neutral
Formula: C₂₀H₁₈N₃+

SMILES:

[n+]12c3c4n(CCCc4ccc3)c1nc(cc2C)-c1ccccc1

InChI:

InChI=1/C20H18N3/c1-14-13-17(15-7-3-2-4-8-15)21-20-22-12-6-10-16-9-5-11-18(19(16)22)23(14)20/h2-5,7-9,11,13H,6,10,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8333 kcal/mol

Physical Properties
Molecular Weight: 300.385 g/mol	logS: -5.75394	SlogP: 3.96299	Reactive groups: 0

Topological Properties
Globularity: 0.0145554	Sterimol/B1: 2.0791	Sterimol/B2: 2.77639	Sterimol/B3: 2.98198
Sterimol/B4: 8.72189	Sterimol/L: 15.7783

Surface and Volume Properties
Accessible surface: 534.588	Positive charged surface: 338.75	Negative charged surface: 190.278	Volume: 299.75
Hydrophobic surface: 486.209	Hydrophilic surface: 48.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.