MMsINC Database Search


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MMsINC code: MMs00838957

Type: Neutral
Formula: C₂₁H₁₈N₃+

SMILES:

[nH+]1c-2n(c3c1cccc3)C(N(c1c-2cccc1)C)c1ccccc1

InChI:

InChI=1/C21H17N3/c1-23-18-13-7-5-11-16(18)20-22-17-12-6-8-14-19(17)24(20)21(23)15-9-3-2-4-10-15/h2-14,21H,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0927 kcal/mol

Physical Properties
Molecular Weight: 312.396 g/mol	logS: -6.08474	SlogP: 4.2146	Reactive groups: 0

Topological Properties
Globularity: 0.223503	Sterimol/B1: 2.251	Sterimol/B2: 4.34163	Sterimol/B3: 6.69136
Sterimol/B4: 7.58289	Sterimol/L: 13.6566

Surface and Volume Properties
Accessible surface: 539.668	Positive charged surface: 340.907	Negative charged surface: 198.762	Volume: 318.375
Hydrophobic surface: 502.28	Hydrophilic surface: 37.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs00838958
CHEMDIV-ZINC00203603