MMsINC Database Search


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MMsINC code: MMs00811333

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(CC[NH+](Cc1ccccc1)C)c1ccc(OC)cc1CC=C

InChI:

InChI=1/C20H25NO2/c1-4-8-18-15-19(22-3)11-12-20(18)23-14-13-21(2)16-17-9-6-5-7-10-17/h4-7,9-12,15H,1,8,13-14,16H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4701 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -4.2852	SlogP: 2.78377	Reactive groups: 0

Topological Properties
Globularity: 0.101991	Sterimol/B1: 2.37661	Sterimol/B2: 2.76619	Sterimol/B3: 5.33397
Sterimol/B4: 8.12188	Sterimol/L: 16.8862

Surface and Volume Properties
Accessible surface: 590.794	Positive charged surface: 432.806	Negative charged surface: 157.987	Volume: 344.125
Hydrophobic surface: 518.715	Hydrophilic surface: 72.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00811332
CHEMBRIDGE-ZINC04915498