MMsINC Database Search


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MMsINC code: MMs00467799

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc2c(cc1OC)CCN(C(=O)c1[nH]c3cc(OC)ccc3c1)C2C

InChI:

InChI=1/C22H24N2O4/c1-13-17-12-21(28-4)20(27-3)10-14(17)7-8-24(13)22(25)19-9-15-5-6-16(26-2)11-18(15)23-19/h5-6,9-13,23H,7-8H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.775 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.29796	SlogP: 4.04867	Reactive groups: 0

Topological Properties
Globularity: 0.0756485	Sterimol/B1: 1.97817	Sterimol/B2: 5.16528	Sterimol/B3: 6.0541
Sterimol/B4: 7.05173	Sterimol/L: 18.2658

Surface and Volume Properties
Accessible surface: 647.036	Positive charged surface: 466.994	Negative charged surface: 174.695	Volume: 365.375
Hydrophobic surface: 562.109	Hydrophilic surface: 84.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.