MMsINC Database Search


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MMsINC code: MMs00688997

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(Nc1ccc(cc1C)C)c1ccc(nc1)C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C23H23N3O2/c1-14-5-8-19(16(3)11-14)25-22(27)18-7-10-21(24-13-18)23(28)26-20-9-6-15(2)12-17(20)4/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)=125.193 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.48842	SlogP: 4.81988	Reactive groups: 0

Topological Properties
Globularity: 0.0185421	Sterimol/B1: 3.35695	Sterimol/B2: 3.64122	Sterimol/B3: 4.32032
Sterimol/B4: 4.99486	Sterimol/L: 22.2534

Surface and Volume Properties
Accessible surface: 690.047	Positive charged surface: 417.343	Negative charged surface: 272.703	Volume: 373.125
Hydrophobic surface: 608.479	Hydrophilic surface: 81.568

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.