MMsINC Database Search


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MMsINC code: MMs01506289

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)NC(=O)NCC(C)C

InChI:

InChI=1/C21H24N2O5/c1-15(2)13-22-20(26)23-18(24)14-28-19(25)21(27,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,27H,13-14H2,1-2H3,(H2,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2933 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.46382	SlogP: 2.259	Reactive groups: 0

Topological Properties
Globularity: 0.0575834	Sterimol/B1: 2.59479	Sterimol/B2: 5.25161	Sterimol/B3: 5.31975
Sterimol/B4: 6.05444	Sterimol/L: 19.9722

Surface and Volume Properties
Accessible surface: 691.16	Positive charged surface: 427.154	Negative charged surface: 264.006	Volume: 368.75
Hydrophobic surface: 502.347	Hydrophilic surface: 188.813

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.