MMsINC Database Search


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MMsINC code: MMs01253932

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C)c1cc2c(cc(cc2)C2(NC(=O)N(Cc3ccc(cc3)C)C2=O)C)cc1

InChI:

InChI=1/C23H22N2O3/c1-15-4-6-16(7-5-15)14-25-21(26)23(2,24-22(25)27)19-10-8-18-13-20(28-3)11-9-17(18)12-19/h4-13H,14H2,1-3H3,(H,24,27)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9027 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -6.29968	SlogP: 4.70192	Reactive groups: 0

Topological Properties
Globularity: 0.0486045	Sterimol/B1: 3.4759	Sterimol/B2: 4.11316	Sterimol/B3: 4.46633
Sterimol/B4: 4.93962	Sterimol/L: 21.1823

Surface and Volume Properties
Accessible surface: 641.063	Positive charged surface: 393.343	Negative charged surface: 236.156	Volume: 364.625
Hydrophobic surface: 534.7	Hydrophilic surface: 106.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.