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CHEMDIV-ZINC06769767

MMsINC code: MMs01018655

Type: Ionized
Formula: C₂₃H₂₁N₂O₄-

SMILES:

O(CCCNC(=O)c1c-2n(Cc3c-2cccc3)c(-c2ccccc2)c1C(=O)[O-])C

InChI:

InChI=1/C23H22N2O4/c1-29-13-7-12-24-22(26)18-19(23(27)28)20(15-8-3-2-4-9-15)25-14-16-10-5-6-11-17(16)21(18)25/h2-6,8-11H,7,12-14H2,1H3,(H,24,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9997 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.431 g/mol	logS: -5.35526	SlogP: 2.58	Reactive groups: 0

Topological Properties
Globularity: 0.0496559	Sterimol/B1: 3.18136	Sterimol/B2: 4.30911	Sterimol/B3: 4.77963
Sterimol/B4: 8.16745	Sterimol/L: 18.487

Surface and Volume Properties
Accessible surface: 662.289	Positive charged surface: 428.048	Negative charged surface: 234.241	Volume: 371.5
Hydrophobic surface: 550.178	Hydrophilic surface: 112.111

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

MMs01018654
CHEMDIV-ZINC06769767