MMsINC Database Search


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MMsINC code: MMs00677341

Type: Neutral
Formula: C₂₄H₂₄N₂O₂

SMILES:

O=C(NCc1cc(ccc1)CNC(=O)c1ccccc1C)c1ccccc1C

InChI:

InChI=1/C24H24N2O2/c1-17-8-3-5-12-21(17)23(27)25-15-19-10-7-11-20(14-19)16-26-24(28)22-13-6-4-9-18(22)2/h3-14H,15-16H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3268 kcal/mol

Physical Properties
Molecular Weight: 372.468 g/mol	logS: -6.16078	SlogP: 4.69624	Reactive groups: 0

Topological Properties
Globularity: 0.0872737	Sterimol/B1: 2.2414	Sterimol/B2: 4.81515	Sterimol/B3: 4.86353
Sterimol/B4: 6.99321	Sterimol/L: 19.913

Surface and Volume Properties
Accessible surface: 695.752	Positive charged surface: 412.98	Negative charged surface: 282.772	Volume: 380.25
Hydrophobic surface: 625.547	Hydrophilic surface: 70.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.