MMsINC Database Search


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MMsINC code: MMs00666588

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O(C(=O)c1cc(NC(=O)Nc2ccc(cc2)-c2ccccc2)c(nc1C)C)CC

InChI:

InChI=1/C23H23N3O3/c1-4-29-22(27)20-14-21(16(3)24-15(20)2)26-23(28)25-19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3,(H2,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.688 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -5.75601	SlogP: 5.18614	Reactive groups: 0

Topological Properties
Globularity: 0.0375073	Sterimol/B1: 2.46005	Sterimol/B2: 2.57286	Sterimol/B3: 4.31622
Sterimol/B4: 10.3386	Sterimol/L: 19.4091

Surface and Volume Properties
Accessible surface: 698.686	Positive charged surface: 440.093	Negative charged surface: 248.764	Volume: 379.125
Hydrophobic surface: 592.225	Hydrophilic surface: 106.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.