MMsINC Database Search


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MMsINC code: MMs02764501

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1cc(NC(=O)c2cc(nc3c2cc(cc3)C)-c2cccnc2)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.818 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.65513	SlogP: 4.87472	Reactive groups: 0

Topological Properties
Globularity: 0.0304079	Sterimol/B1: 2.1186	Sterimol/B2: 3.19487	Sterimol/B3: 3.96456
Sterimol/B4: 12.4403	Sterimol/L: 18.0675

Surface and Volume Properties
Accessible surface: 692.628	Positive charged surface: 474.064	Negative charged surface: 207.662	Volume: 386.25
Hydrophobic surface: 611.957	Hydrophilic surface: 80.671

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.