MMsINC Database Search


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MMsINC code: MMs00730407

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(C)c1cc(NC(=O)c2ccc(OCCC)cc2)ccc1NC(=O)C(C)C

InChI:

InChI=1/C21H26N2O4/c1-5-12-27-17-9-6-15(7-10-17)21(25)22-16-8-11-18(19(13-16)26-4)23-20(24)14(2)3/h6-11,13-14H,5,12H2,1-4H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.776 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.5976	SlogP: 4.3308	Reactive groups: 0

Topological Properties
Globularity: 0.0117078	Sterimol/B1: 2.57298	Sterimol/B2: 3.37122	Sterimol/B3: 5.10144
Sterimol/B4: 5.6944	Sterimol/L: 22.6953

Surface and Volume Properties
Accessible surface: 694.059	Positive charged surface: 480.979	Negative charged surface: 213.08	Volume: 368.875
Hydrophobic surface: 553.54	Hydrophilic surface: 140.519

Pharmacophoric Properties
Hydrogen bond donors: 2	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.