MMsINC Database Search


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MMsINC code: MMs00649525

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(NC(C)c1ccccc1)c1ccccc1NC(=O)Cc1ccccc1

InChI:

InChI=1/C23H22N2O2/c1-17(19-12-6-3-7-13-19)24-23(27)20-14-8-9-15-21(20)25-22(26)16-18-10-4-2-5-11-18/h2-15,17H,16H2,1H3,(H,24,27)(H,25,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0367 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.65758	SlogP: 4.45427	Reactive groups: 0

Topological Properties
Globularity: 0.0708737	Sterimol/B1: 2.08703	Sterimol/B2: 4.10461	Sterimol/B3: 6.11309
Sterimol/B4: 6.86721	Sterimol/L: 18.9978

Surface and Volume Properties
Accessible surface: 665.349	Positive charged surface: 380.613	Negative charged surface: 284.736	Volume: 364.125
Hydrophobic surface: 594.05	Hydrophilic surface: 71.299

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

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Ions/Tautomers related molecules: no related molecules available.