MMsINC Database Search


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MMsINC code: MMs00726188

Type: Neutral
Formula: C₂₄H₂₄N₂O₃

SMILES:

O(C(C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)C)c1ccc(OC)cc1

InChI:

InChI=1/C24H24N2O3/c1-4-26-22-8-6-5-7-20(22)21-15-17(9-14-23(21)26)25-24(27)16(2)29-19-12-10-18(28-3)11-13-19/h5-16H,4H2,1-3H3,(H,25,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.475 kcal/mol

Physical Properties
Molecular Weight: 388.467 g/mol	logS: -6.16708	SlogP: 5.4954	Reactive groups: 0

Topological Properties
Globularity: 0.0311674	Sterimol/B1: 2.92957	Sterimol/B2: 3.49007	Sterimol/B3: 4.10695
Sterimol/B4: 7.90288	Sterimol/L: 21.2665

Surface and Volume Properties
Accessible surface: 686.81	Positive charged surface: 430.039	Negative charged surface: 246.369	Volume: 385.375
Hydrophobic surface: 590.921	Hydrophilic surface: 95.889

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.