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MMsINC code: MMs00360342

Type: Ionized
Formula: C₂₄H₃₁N₂O₄+

SMILES:

O(C)c1ccc(NC(=O)CC[NH+]2CCC(CC2)(C(OCC)=O)c2ccccc2)cc1

InChI:

InChI=1/C24H30N2O4/c1-3-30-23(28)24(19-7-5-4-6-8-19)14-17-26(18-15-24)16-13-22(27)25-20-9-11-21(29-2)12-10-20/h4-12H,3,13-18H2,1-2H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8004 kcal/mol

Physical Properties
Molecular Weight: 411.522 g/mol	logS: -4.25902	SlogP: 2.2036	Reactive groups: 0

Topological Properties
Globularity: 0.0573174	Sterimol/B1: 2.50419	Sterimol/B2: 3.42081	Sterimol/B3: 4.88877
Sterimol/B4: 9.3562	Sterimol/L: 22.7607

Surface and Volume Properties
Accessible surface: 740.804	Positive charged surface: 515.125	Negative charged surface: 225.679	Volume: 418.625
Hydrophobic surface: 622.816	Hydrophilic surface: 117.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00360341
ASINEX-ZINC04694365