MMsINC Database Search


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MMsINC code: MMs00905785

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(ccc3)C)ccc1O)cc(cc2)CC

InChI:

InChI=1/C23H20N2O3/c1-3-15-7-10-21-19(12-15)25-23(28-21)18-13-17(8-9-20(18)26)24-22(27)16-6-4-5-14(2)11-16/h4-13,26H,3H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8404 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.77165	SlogP: 5.32349	Reactive groups: 0

Topological Properties
Globularity: 0.0188547	Sterimol/B1: 2.15587	Sterimol/B2: 4.06534	Sterimol/B3: 4.3203
Sterimol/B4: 7.87848	Sterimol/L: 20.0277

Surface and Volume Properties
Accessible surface: 666.704	Positive charged surface: 403.592	Negative charged surface: 263.112	Volume: 362.375
Hydrophobic surface: 533.749	Hydrophilic surface: 132.955

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.