MMsINC Database Search


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MMsINC code: MMs02245129

Type: Neutral
Formula: C₂₁H₂₁N₂+

SMILES:

[NH2+]=C(Nc1ccc(cc1)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2/c1-16-12-14-19(15-13-16)23-21(22)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,20H,1H3,(H2,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3179 kcal/mol

Physical Properties
Molecular Weight: 301.413 g/mol	logS: -5.70909	SlogP: 3.39662	Reactive groups: 1

Topological Properties
Globularity: 0.127037	Sterimol/B1: 3.65202	Sterimol/B2: 3.99187	Sterimol/B3: 4.49427
Sterimol/B4: 7.21865	Sterimol/L: 15.5761

Surface and Volume Properties
Accessible surface: 583.382	Positive charged surface: 352.644	Negative charged surface: 230.738	Volume: 324.375
Hydrophobic surface: 535.258	Hydrophilic surface: 48.124

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

MMs02245130
NCID-ZINC01590074