MMsINC Database Search


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MMsINC code: MMs02773931

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(NCCc1ccccc1)c1ccccc1NC(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2074 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.80429	SlogP: 4.21979	Reactive groups: 0

Topological Properties
Globularity: 0.0388232	Sterimol/B1: 2.04819	Sterimol/B2: 3.47123	Sterimol/B3: 3.80204
Sterimol/B4: 11.6134	Sterimol/L: 17.1062

Surface and Volume Properties
Accessible surface: 664.652	Positive charged surface: 388.327	Negative charged surface: 276.325	Volume: 363.75
Hydrophobic surface: 604.861	Hydrophilic surface: 59.791

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.