MMsINC Database Search


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MMsINC code: MMs00570266

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O1c2c(cccc2)C(NC(=O)NCCOc2ccc(cc2)C)c2c1cccc2

InChI:

InChI=1/C23H22N2O3/c1-16-10-12-17(13-11-16)27-15-14-24-23(26)25-22-18-6-2-4-8-20(18)28-21-9-5-3-7-19(21)22/h2-13,22H,14-15H2,1H3,(H2,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1171 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -6.00772	SlogP: 4.66382	Reactive groups: 1

Topological Properties
Globularity: 0.038197	Sterimol/B1: 2.37341	Sterimol/B2: 4.98381	Sterimol/B3: 5.53971
Sterimol/B4: 6.59598	Sterimol/L: 18.9247

Surface and Volume Properties
Accessible surface: 675.897	Positive charged surface: 410.156	Negative charged surface: 265.741	Volume: 366.5
Hydrophobic surface: 623.044	Hydrophilic surface: 52.853

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