MMsINC Database Search


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MMsINC code: MMs03140547

Type: Ionized
Formula: C₂₀H₂₄NO+

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C[NH+](CC=C)CC=C

InChI:

InChI=1/C20H23NO/c1-3-13-21(14-4-2)16-19-11-8-12-20(15-19)22-17-18-9-6-5-7-10-18/h3-12,15H,1-2,13-14,16-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3572 kcal/mol

Physical Properties
Molecular Weight: 294.418 g/mol	logS: -4.04268	SlogP: 3.5553	Reactive groups: 0

Topological Properties
Globularity: 0.169195	Sterimol/B1: 2.097	Sterimol/B2: 2.28604	Sterimol/B3: 8.14693
Sterimol/B4: 8.59759	Sterimol/L: 15.636

Surface and Volume Properties
Accessible surface: 621.885	Positive charged surface: 388.44	Negative charged surface: 233.445	Volume: 329.625
Hydrophobic surface: 514.914	Hydrophilic surface: 106.971

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:

MMs03140546
PUBCHEM-ZINC04602913