MMsINC Database Search


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MMsINC code: MMs01425628

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)Cc1ccccc1)CC(=O)NC(C)(C)C

InChI:

InChI=1/C21H24N2O4/c1-21(2,3)23-19(25)14-27-20(26)16-11-7-8-12-17(16)22-18(24)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.055 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.95227	SlogP: 2.93927	Reactive groups: 0

Topological Properties
Globularity: 0.036987	Sterimol/B1: 2.84771	Sterimol/B2: 4.46474	Sterimol/B3: 4.78173
Sterimol/B4: 6.13764	Sterimol/L: 20.1762

Surface and Volume Properties
Accessible surface: 675.377	Positive charged surface: 428.143	Negative charged surface: 247.235	Volume: 362.875
Hydrophobic surface: 534.021	Hydrophilic surface: 141.356

Pharmacophoric Properties
Hydrogen bond donors: 2	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.