MMsINC Database Search


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MMsINC code: MMs00161968

Type: Ionized
Formula: C₂₁H₃₃N₂O₄+

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N1CC[NH+](CC1)C1CC(CCC1)C

InChI:

InChI=1/C21H32N2O4/c1-15-6-5-7-17(12-15)22-8-10-23(11-9-22)21(24)16-13-18(25-2)20(27-4)19(14-16)26-3/h13-15,17H,5-12H2,1-4H3/p+1/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.184 kcal/mol

Physical Properties
Molecular Weight: 377.505 g/mol	logS: -3.58486	SlogP: 1.6318	Reactive groups: 0

Topological Properties
Globularity: 0.11697	Sterimol/B1: 2.27319	Sterimol/B2: 5.35847	Sterimol/B3: 6.33537
Sterimol/B4: 7.82031	Sterimol/L: 18.4283

Surface and Volume Properties
Accessible surface: 679.24	Positive charged surface: 581.388	Negative charged surface: 97.8525	Volume: 388
Hydrophobic surface: 588.883	Hydrophilic surface: 90.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00161967
ASINEX-ZINC00783046