MMsINC Database Search


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MMsINC code: MMs00435784

Type: Ionized
Formula: C₂₁H₂₈NO₄+

SMILES:

O(CC(O)C[NH+]1CCC(CC1)C(OCC)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H27NO4/c1-2-25-21(24)17-9-11-22(12-10-17)14-19(23)15-26-20-8-7-16-5-3-4-6-18(16)13-20/h3-8,13,17,19,23H,2,9-12,14-15H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5496 kcal/mol

Physical Properties
Molecular Weight: 358.458 g/mol	logS: -4.02834	SlogP: 1.4375	Reactive groups: 0

Topological Properties
Globularity: 0.0222746	Sterimol/B1: 2.76502	Sterimol/B2: 2.82733	Sterimol/B3: 4.41777
Sterimol/B4: 6.02073	Sterimol/L: 22.8915

Surface and Volume Properties
Accessible surface: 678.703	Positive charged surface: 478.855	Negative charged surface: 188.891	Volume: 365
Hydrophobic surface: 570.103	Hydrophilic surface: 108.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00435783
ASINEX-ZINC05014656