MMsINC Database Search


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MMsINC code: MMs00650789

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C24H21N3O3/c1-15-8-11-23(25-14-15)27-24(28)18-13-20(26-19-7-5-4-6-17(18)19)16-9-10-21(29-2)22(12-16)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)=134.205 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.65294	SlogP: 4.87472	Reactive groups: 0

Topological Properties
Globularity: 0.0052443	Sterimol/B1: 2.44815	Sterimol/B2: 2.62846	Sterimol/B3: 4.82037
Sterimol/B4: 9.68638	Sterimol/L: 19.0927

Surface and Volume Properties
Accessible surface: 694.982	Positive charged surface: 463.307	Negative charged surface: 221.428	Volume: 381.875
Hydrophobic surface: 613.173	Hydrophilic surface: 81.809

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.