MMsINC Database Search


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MMsINC code: MMs03188756

Type: Ionized
Formula: C₂₀H₂₁N₂+

SMILES:

[NH+](Cc1ccc(nc1-c1ccccc1)-c1ccccc1)(C)C

InChI:

InChI=1/C20H20N2/c1-22(2)15-18-13-14-19(16-9-5-3-6-10-16)21-20(18)17-11-7-4-8-12-17/h3-14H,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1699 kcal/mol

Physical Properties
Molecular Weight: 289.402 g/mol	logS: -4.76416	SlogP: 3.3265	Reactive groups: 0

Topological Properties
Globularity: 0.10296	Sterimol/B1: 2.11353	Sterimol/B2: 3.74201	Sterimol/B3: 3.88435
Sterimol/B4: 8.71021	Sterimol/L: 15.0703

Surface and Volume Properties
Accessible surface: 565.884	Positive charged surface: 382.043	Negative charged surface: 178.616	Volume: 317.125
Hydrophobic surface: 508.08	Hydrophilic surface: 57.804

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

MMs03188755
PUBCHEM-ZINC05003916