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ASINEX-ZINC04967568

MMsINC code: MMs00416417

Type: Ionized
Formula: C₂₁H₃₃N₂O₃+

SMILES:

O(C)c1ccc(cc1)C1(O)CC[NH+](CC1)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C21H32N2O3/c1-16-5-3-4-6-19(16)22-20(24)15-23-13-11-21(25,12-14-23)17-7-9-18(26-2)10-8-17/h7-10,16,19,25H,3-6,11-15H2,1-2H3,(H,22,24)/p+1/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7633 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 361.506 g/mol	logS: -3.47764	SlogP: 1.5679	Reactive groups: 0

Topological Properties
Globularity: 0.0658069	Sterimol/B1: 2.27926	Sterimol/B2: 3.62169	Sterimol/B3: 4.82864
Sterimol/B4: 6.50569	Sterimol/L: 21.0721

Surface and Volume Properties
Accessible surface: 664.352	Positive charged surface: 526.92	Negative charged surface: 137.432	Volume: 380.375
Hydrophobic surface: 558.187	Hydrophilic surface: 106.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00416416
ASINEX-ZINC04967568