MMsINC Database Search


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MMsINC code: MMs00714396

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)NCc1ncccc1

InChI:

InChI=1/C24H21N3O3/c1-29-22-11-10-16(13-23(22)30-2)21-14-19(18-8-3-4-9-20(18)27-21)24(28)26-15-17-7-5-6-12-25-17/h3-14H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.701 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.27817	SlogP: 4.5104	Reactive groups: 0

Topological Properties
Globularity: 0.0322857	Sterimol/B1: 2.34697	Sterimol/B2: 3.61614	Sterimol/B3: 3.77814
Sterimol/B4: 13.2862	Sterimol/L: 16.6953

Surface and Volume Properties
Accessible surface: 704.712	Positive charged surface: 472.337	Negative charged surface: 220.454	Volume: 386.125
Hydrophobic surface: 615.135	Hydrophilic surface: 89.577

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.