MMsINC Database Search


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MMsINC code: MMs02088791

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C1N(c2c3c1cccc3c(NC(=O)Cc1ccc(cc1C)C)cc2)CC

InChI:

InChI=1/C23H22N2O2/c1-4-25-20-11-10-19(17-6-5-7-18(22(17)20)23(25)27)24-21(26)13-16-9-8-14(2)12-15(16)3/h5-12H,4,13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.743 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.78777	SlogP: 4.61791	Reactive groups: 0

Topological Properties
Globularity: 0.0546342	Sterimol/B1: 2.48886	Sterimol/B2: 3.51014	Sterimol/B3: 4.52392
Sterimol/B4: 8.88472	Sterimol/L: 17.6111

Surface and Volume Properties
Accessible surface: 639.131	Positive charged surface: 392.657	Negative charged surface: 235.373	Volume: 356.5
Hydrophobic surface: 553.275	Hydrophilic surface: 85.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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.