MMsINC Database Search


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MMsINC code: MMs02754172

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1cc(OC)ccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C24H21N3O3/c1-15-10-11-25-23(12-15)27-24(28)19-14-21(26-20-7-5-4-6-17(19)20)18-9-8-16(29-2)13-22(18)30-3/h4-14H,1-3H3,(H,25,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.929 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.96639	SlogP: 4.87472	Reactive groups: 0

Topological Properties
Globularity: 0.00551884	Sterimol/B1: 2.36889	Sterimol/B2: 2.50745	Sterimol/B3: 3.90595
Sterimol/B4: 11.0692	Sterimol/L: 16.9977

Surface and Volume Properties
Accessible surface: 676.93	Positive charged surface: 458.19	Negative charged surface: 208.483	Volume: 383.625
Hydrophobic surface: 602.433	Hydrophilic surface: 74.497

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.