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ENAMINE-ZINC05416577

MMsINC code: MMs01610640

Type: Ionized
Formula: C₂₄H₂₁N₂O₄-

SMILES:

O(CC(=O)[O-])c1ccc(cc1OC)C1N(N=C(C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22N2O4/c1-29-23-14-18(12-13-22(23)30-16-24(27)28)21-15-20(17-8-4-2-5-9-17)25-26(21)19-10-6-3-7-11-19/h2-14,21H,15-16H2,1H3,(H,27,28)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.151 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.442 g/mol	logS: -5.537	SlogP: 3.2751	Reactive groups: 0

Topological Properties
Globularity: 0.239959	Sterimol/B1: 1.969	Sterimol/B2: 4.5724	Sterimol/B3: 7.78764
Sterimol/B4: 8.77545	Sterimol/L: 16.7812

Surface and Volume Properties
Accessible surface: 699.595	Positive charged surface: 416.126	Negative charged surface: 283.47	Volume: 388.625
Hydrophobic surface: 581.652	Hydrophilic surface: 117.943

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01610639
ENAMINE-ZINC05416577