MMsINC Database Search


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MMsINC code: MMs02724448

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1ccc(nc1)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C23H23N3O2/c1-14-7-15(2)10-19(9-14)25-22(27)18-5-6-21(24-13-18)23(28)26-20-11-16(3)8-17(4)12-20/h5-13H,1-4H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.512 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -6.11532	SlogP: 4.81988	Reactive groups: 0

Topological Properties
Globularity: 0.0104668	Sterimol/B1: 2.35655	Sterimol/B2: 2.86655	Sterimol/B3: 2.92181
Sterimol/B4: 7.09868	Sterimol/L: 20.4705

Surface and Volume Properties
Accessible surface: 694.873	Positive charged surface: 430.618	Negative charged surface: 264.255	Volume: 374.875
Hydrophobic surface: 601.061	Hydrophilic surface: 93.812

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.