MMsINC Database Search


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MMsINC code: MMs01980169

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C(=O)c1cnc2c(ccc3c2cccc3)c1Nc1ccc(cc1)C(OC)=O)CC

InChI:

InChI=1/C24H20N2O4/c1-3-30-24(28)20-14-25-21-18-7-5-4-6-15(18)10-13-19(21)22(20)26-17-11-8-16(9-12-17)23(27)29-2/h4-14H,3H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.991 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -6.56229	SlogP: 5.0949	Reactive groups: 0

Topological Properties
Globularity: 0.140157	Sterimol/B1: 2.13439	Sterimol/B2: 3.81584	Sterimol/B3: 5.45366
Sterimol/B4: 12.2151	Sterimol/L: 16.7311

Surface and Volume Properties
Accessible surface: 678.718	Positive charged surface: 451.089	Negative charged surface: 215.425	Volume: 379.625
Hydrophobic surface: 565.827	Hydrophilic surface: 112.891

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.