MMsINC Database Search


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MMsINC code: MMs02271050

Type: Neutral
Formula: C₂₄H₂₄N₂O₅

SMILES:

O(C(=O)C1(N(Cc2[nH]c3c(c2C1)cccc3)C(=O)c1ccccc1)C(OCC)=O)CC

InChI:

InChI=1/C24H24N2O5/c1-3-30-22(28)24(23(29)31-4-2)14-18-17-12-8-9-13-19(17)25-20(18)15-26(24)21(27)16-10-6-5-7-11-16/h5-13,25H,3-4,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.309 kcal/mol

Physical Properties
Molecular Weight: 420.465 g/mol	logS: -5.29037	SlogP: 3.49777	Reactive groups: 0

Topological Properties
Globularity: 0.287682	Sterimol/B1: 2.32403	Sterimol/B2: 2.96892	Sterimol/B3: 8.31178
Sterimol/B4: 9.92956	Sterimol/L: 16.1047

Surface and Volume Properties
Accessible surface: 682.843	Positive charged surface: 422.427	Negative charged surface: 255.017	Volume: 395
Hydrophobic surface: 556.243	Hydrophilic surface: 126.6

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.