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PUBCHEM-ZINC06117146

MMsINC code: MMs03546127

Type: Ionized
Formula: C₂₄H₂₇N₂O₄+

SMILES:

O=C1c2c(cccc2NC(=O)CC[NH+]2CCCCC2CCO)C(=O)c2c1cccc2

InChI:

InChI=1/C24H26N2O4/c27-15-12-16-6-3-4-13-26(16)14-11-21(28)25-20-10-5-9-19-22(20)24(30)18-8-2-1-7-17(18)23(19)29/h1-2,5,7-10,16,27H,3-4,6,11-15H2,(H,25,28)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6082 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.49 g/mol	logS: -4.59589	SlogP: 1.6104	Reactive groups: 0

Topological Properties
Globularity: 0.0317559	Sterimol/B1: 3.20599	Sterimol/B2: 3.30255	Sterimol/B3: 4.25923
Sterimol/B4: 8.66614	Sterimol/L: 18.6303

Surface and Volume Properties
Accessible surface: 689.856	Positive charged surface: 463.657	Negative charged surface: 226.2	Volume: 396.625
Hydrophobic surface: 532.734	Hydrophilic surface: 157.122

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs03546126
PUBCHEM-ZINC06117146