MMsINC Database Search


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MMsINC code: MMs02157976

Type: Neutral
Formula: C₂₁H₁₉N₂+

SMILES:

[NH+]=1C(C(NC=1c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18/h1-15,19-20H,(H,22,23)/p+1/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8449 kcal/mol

Physical Properties
Molecular Weight: 299.397 g/mol	logS: -5.28603	SlogP: 2.7906	Reactive groups: 0

Topological Properties
Globularity: 0.165338	Sterimol/B1: 2.097	Sterimol/B2: 3.86815	Sterimol/B3: 4.70125
Sterimol/B4: 7.64765	Sterimol/L: 14.3077

Surface and Volume Properties
Accessible surface: 554.505	Positive charged surface: 336.668	Negative charged surface: 217.838	Volume: 316.75
Hydrophobic surface: 519.476	Hydrophilic surface: 35.029

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

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

MMs02157977
MAYBRIDGE-ZINC01648390