MMsINC Database Search


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

ASINEX-ZINC00753523

MMsINC code: MMs00156798

Type: Ionized
Formula: C₂₃H₃₂NO₂+

SMILES:

O(CC(C)C)c1ccc(cc1)C(O)C(C[NH+]1CCCC1)c1ccccc1

InChI:

InChI=1/C23H31NO2/c1-18(2)17-26-21-12-10-20(11-13-21)23(25)22(16-24-14-6-7-15-24)19-8-4-3-5-9-19/h3-5,8-13,18,22-23,25H,6-7,14-17H2,1-2H3/p+1/t22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2145 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.514 g/mol	logS: -4.06684	SlogP: 3.3128	Reactive groups: 0

Topological Properties
Globularity: 0.0742326	Sterimol/B1: 2.77972	Sterimol/B2: 5.31624	Sterimol/B3: 5.62756
Sterimol/B4: 5.65262	Sterimol/L: 18.503

Surface and Volume Properties
Accessible surface: 675.551	Positive charged surface: 490.62	Negative charged surface: 184.931	Volume: 387.875
Hydrophobic surface: 586.129	Hydrophilic surface: 89.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00156797
ASINEX-ZINC00753523