MMsINC Database Search


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MMsINC code: MMs03148111

Type: Ionized
Formula: C₂₀H₂₀N+

SMILES:

[NH2+](Cc1ccc(cc1)-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H19N/c1-3-7-17(8-4-1)15-21-16-18-11-13-20(14-12-18)19-9-5-2-6-10-19/h1-14,21H,15-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6523 kcal/mol

Physical Properties
Molecular Weight: 274.387 g/mol	logS: -5.29527	SlogP: 4.15	Reactive groups: 0

Topological Properties
Globularity: 0.071931	Sterimol/B1: 2.65715	Sterimol/B2: 3.44791	Sterimol/B3: 4.71771
Sterimol/B4: 6.25527	Sterimol/L: 17.5287

Surface and Volume Properties
Accessible surface: 575.244	Positive charged surface: 349.948	Negative charged surface: 220.498	Volume: 303.5
Hydrophobic surface: 546.142	Hydrophilic surface: 29.102

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

MMs03148110
PUBCHEM-ZINC04656781