MMsINC Database Search


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MMsINC code: MMs03827746

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

OCC(NC(=O)c1cc2c(cc1)cccc2)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C22H22N2O3/c1-24(14-16-7-3-2-4-8-16)22(27)20(15-25)23-21(26)19-12-11-17-9-5-6-10-18(17)13-19/h2-13,20,25H,14-15H2,1H3,(H,23,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.264 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.04083	SlogP: 2.8555	Reactive groups: 0

Topological Properties
Globularity: 0.0445231	Sterimol/B1: 2.17673	Sterimol/B2: 3.35553	Sterimol/B3: 4.90684
Sterimol/B4: 7.31985	Sterimol/L: 19.4786

Surface and Volume Properties
Accessible surface: 639.292	Positive charged surface: 387.755	Negative charged surface: 240.799	Volume: 354.75
Hydrophobic surface: 535.416	Hydrophilic surface: 103.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.