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PUBCHEM-ZINC04003981

MMsINC code: MMs03086731

Type: Ionized
Formula: C₂₄H₂₁N₂O₄-

SMILES:

O(CC(O)Cn1c2c(nc1Cc1ccccc1)cccc2)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C24H22N2O4/c27-19(16-30-20-12-10-18(11-13-20)24(28)29)15-26-22-9-5-4-8-21(22)25-23(26)14-17-6-2-1-3-7-17/h1-13,19,27H,14-16H2,(H,28,29)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8111 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.442 g/mol	logS: -5.20537	SlogP: 2.69687	Reactive groups: 0

Topological Properties
Globularity: 0.0788539	Sterimol/B1: 2.32917	Sterimol/B2: 2.5223	Sterimol/B3: 4.89158
Sterimol/B4: 10.0591	Sterimol/L: 18.7485

Surface and Volume Properties
Accessible surface: 684.727	Positive charged surface: 373.331	Negative charged surface: 311.396	Volume: 386.875
Hydrophobic surface: 538.673	Hydrophilic surface: 146.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs03086730
PUBCHEM-ZINC04003981