MMsINC Database Search


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MMsINC code: MMs03366025

Type: Ionized
Formula: C₂₀H₂₄NO+

SMILES:

Oc1cc2c(CC3[NH+](CCC2(C3C)c2ccccc2)C)cc1

InChI:

InChI=1/C20H23NO/c1-14-19-12-15-8-9-17(22)13-18(15)20(14,10-11-21(19)2)16-6-4-3-5-7-16/h3-9,13-14,19,22H,10-12H2,1-2H3/p+1/t14-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2463 kcal/mol

Physical Properties
Molecular Weight: 294.418 g/mol	logS: -3.3865	SlogP: 2.15747	Reactive groups: 0

Topological Properties
Globularity: 0.257685	Sterimol/B1: 2.00673	Sterimol/B2: 2.92444	Sterimol/B3: 4.94559
Sterimol/B4: 9.10825	Sterimol/L: 13.1142

Surface and Volume Properties
Accessible surface: 511.285	Positive charged surface: 365.642	Negative charged surface: 145.643	Volume: 312.625
Hydrophobic surface: 414.672	Hydrophilic surface: 96.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03366024
PUBCHEM-ZINC05736127