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ASINEX-ZINC04952036

MMsINC code: MMs00411701

Type: Ionized
Formula: C₂₄H₃₅N₂O₄+

SMILES:

O(CC(O)CN1CC[NH+](CC1)CC(O)COc1ccccc1C)c1ccccc1C

InChI:

InChI=1/C24H34N2O4/c1-19-7-3-5-9-23(19)29-17-21(27)15-25-11-13-26(14-12-25)16-22(28)18-30-24-10-6-4-8-20(24)2/h3-10,21-22,27-28H,11-18H2,1-2H3/p+1/t21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.565 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.554 g/mol	logS: -3.11607	SlogP: 0.68354	Reactive groups: 0

Topological Properties
Globularity: 0.0219181	Sterimol/B1: 2.10627	Sterimol/B2: 2.28592	Sterimol/B3: 4.67236
Sterimol/B4: 6.86085	Sterimol/L: 25.2875

Surface and Volume Properties
Accessible surface: 775.15	Positive charged surface: 554.795	Negative charged surface: 220.354	Volume: 429.5
Hydrophobic surface: 695.115	Hydrophilic surface: 80.035

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs00411700
ASINEX-ZINC04952036