MMsINC Database Search


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MMsINC code: MMs00680070

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)C(Oc3ccccc3)C)c(cc1)C)cccc2

InChI:

InChI=1/C23H20N2O3/c1-15-12-13-17(23-25-19-10-6-7-11-21(19)28-23)14-20(15)24-22(26)16(2)27-18-8-4-3-5-9-18/h3-14,16H,1-2H3,(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.363 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.23504	SlogP: 5.20922	Reactive groups: 0

Topological Properties
Globularity: 0.0285078	Sterimol/B1: 2.35103	Sterimol/B2: 3.25177	Sterimol/B3: 3.93239
Sterimol/B4: 10.8475	Sterimol/L: 17.9508

Surface and Volume Properties
Accessible surface: 671.157	Positive charged surface: 376.722	Negative charged surface: 294.435	Volume: 361.125
Hydrophobic surface: 576.466	Hydrophilic surface: 94.691

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

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Ions/Tautomers related molecules: no related molecules available.