MMsINC Database Search


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MMsINC code: MMs00234241

Type: Neutral
Formula: C₂₄H₂₈N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N(CC1=Cc2cc(ccc2NC1=O)C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=307.489 kcal/mol

Physical Properties
Molecular Weight: 424.497 g/mol	logS: -5.33874	SlogP: 3.90712	Reactive groups: 0

Topological Properties
Globularity: 0.0582341	Sterimol/B1: 3.2153	Sterimol/B2: 4.14347	Sterimol/B3: 4.38673
Sterimol/B4: 7.60303	Sterimol/L: 18.692

Surface and Volume Properties
Accessible surface: 685.288	Positive charged surface: 503.58	Negative charged surface: 181.709	Volume: 404.75
Hydrophobic surface: 557.377	Hydrophilic surface: 127.911

Pharmacophoric Properties
Hydrogen bond donors: 1	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.