MMsINC Database Search


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

MMsINC code: MMs02301835

Type: Ionized
Formula: C₂₂H₃₂NO+

SMILES:

O(C(C[NH+](CC)CC)c1ccc(cc1)CCc1ccccc1)CC

InChI:

InChI=1/C22H31NO/c1-4-23(5-2)18-22(24-6-3)21-16-14-20(15-17-21)13-12-19-10-8-7-9-11-19/h7-11,14-17,22H,4-6,12-13,18H2,1-3H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3075 kcal/mol

Physical Properties
Molecular Weight: 326.504 g/mol	logS: -4.84751	SlogP: 3.56954	Reactive groups: 0

Topological Properties
Globularity: 0.0841512	Sterimol/B1: 2.69688	Sterimol/B2: 4.04879	Sterimol/B3: 5.86672
Sterimol/B4: 6.13892	Sterimol/L: 19.6547

Surface and Volume Properties
Accessible surface: 667.54	Positive charged surface: 460.382	Negative charged surface: 207.158	Volume: 375.25
Hydrophobic surface: 591.305	Hydrophilic surface: 76.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02301834
NCID-ZINC01665697