MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00326195

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O=C1N(C(C(C)C)C(=O)Nc2ccc(cc2)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C24H22N2O3/c1-14(2)21(22(27)25-17-12-10-15(3)11-13-17)26-23(28)18-8-4-6-16-7-5-9-19(20(16)18)24(26)29/h4-14,21H,1-3H3,(H,25,27)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.027 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.01371	SlogP: 4.40752	Reactive groups: 0

Topological Properties
Globularity: 0.128527	Sterimol/B1: 2.49217	Sterimol/B2: 4.33944	Sterimol/B3: 4.56318
Sterimol/B4: 7.8944	Sterimol/L: 17.1833

Surface and Volume Properties
Accessible surface: 634.6	Positive charged surface: 352.603	Negative charged surface: 270.321	Volume: 372.125
Hydrophobic surface: 540.842	Hydrophilic surface: 93.758

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.