MMsINC Database Search


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MMsINC code: MMs02599733

Type: Neutral
Formula: C₂₁H₂₂NO₂+

SMILES:

[o+]1c2c(cccc2)c(N2CC(OC(C2)C)C)cc1-c1ccccc1

InChI:

InChI=1/C21H22NO2/c1-15-13-22(14-16(2)23-15)19-12-21(17-8-4-3-5-9-17)24-20-11-7-6-10-18(19)20/h3-12,15-16H,13-14H2,1-2H3/q+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.069 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -6.37295	SlogP: 4.9945	Reactive groups: 0

Topological Properties
Globularity: 0.1161	Sterimol/B1: 2.40885	Sterimol/B2: 5.376	Sterimol/B3: 5.95851
Sterimol/B4: 7.03685	Sterimol/L: 14.8389

Surface and Volume Properties
Accessible surface: 579.102	Positive charged surface: 359.584	Negative charged surface: 209.283	Volume: 325.5
Hydrophobic surface: 499.705	Hydrophilic surface: 79.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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: no related molecules available.