MMsINC Database Search


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MMsINC code: MMs00937323

Type: Neutral
Formula: C₂₄H₂₈N₂O₅

SMILES:

O(C)c1cc2c(cc1OC)C(=O)N(C=C2C(=O)N(C)c1ccc(OC)cc1)CC(C)C

InChI:

InChI=1/C24H28N2O5/c1-15(2)13-26-14-20(23(27)25(3)16-7-9-17(29-4)10-8-16)18-11-21(30-5)22(31-6)12-19(18)24(26)28/h7-12,14-15H,13H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.435 kcal/mol

Physical Properties
Molecular Weight: 424.497 g/mol	logS: -4.60191	SlogP: 3.8281	Reactive groups: 0

Topological Properties
Globularity: 0.0730822	Sterimol/B1: 3.08026	Sterimol/B2: 4.21546	Sterimol/B3: 4.30112
Sterimol/B4: 9.71517	Sterimol/L: 17.3006

Surface and Volume Properties
Accessible surface: 703.305	Positive charged surface: 527.942	Negative charged surface: 175.363	Volume: 411
Hydrophobic surface: 598.965	Hydrophilic surface: 104.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.