MMsINC Database Search


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MMsINC code: MMs02915610

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(Nc1ccc(cc1)CC)c1ccc(nc1)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C23H23N3O2/c1-3-16-5-10-19(11-6-16)25-22(27)18-9-14-21(24-15-18)23(28)26-20-12-7-17(4-2)8-13-20/h5-15H,3-4H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.486 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -6.19792	SlogP: 4.71094	Reactive groups: 0

Topological Properties
Globularity: 0.0113038	Sterimol/B1: 2.32114	Sterimol/B2: 3.9091	Sterimol/B3: 3.92696
Sterimol/B4: 4.52527	Sterimol/L: 24.6778

Surface and Volume Properties
Accessible surface: 693.828	Positive charged surface: 433.131	Negative charged surface: 260.697	Volume: 374
Hydrophobic surface: 550.316	Hydrophilic surface: 143.512

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.