MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00747346

Type: Ionized
Formula: C₂₁H₃₂NO₂+

SMILES:

O(CC(O)C[NH+](CCCC)CCCC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H31NO2/c1-3-5-14-22(15-6-4-2)16-19(23)17-24-21-13-9-11-18-10-7-8-12-20(18)21/h7-13,19,23H,3-6,14-17H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0347 kcal/mol

Physical Properties
Molecular Weight: 330.492 g/mol	logS: -5.0725	SlogP: 3.0646	Reactive groups: 0

Topological Properties
Globularity: 0.0994329	Sterimol/B1: 2.35626	Sterimol/B2: 4.67571	Sterimol/B3: 5.4051
Sterimol/B4: 9.60288	Sterimol/L: 17.8379

Surface and Volume Properties
Accessible surface: 678.281	Positive charged surface: 478.524	Negative charged surface: 189.196	Volume: 367.5
Hydrophobic surface: 591.86	Hydrophilic surface: 86.421

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

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:

MMs00747345
CHEMBRIDGE-ZINC02991745