MMsINC Database Search


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MMsINC code: MMs02970385

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)COc3ccccc3)cc1)cc(cc2C)C

InChI:

InChI=1/C23H20N2O3/c1-15-12-16(2)22-20(13-15)25-23(28-22)17-8-10-18(11-9-17)24-21(26)14-27-19-6-4-3-5-7-19/h3-13H,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.65 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.38175	SlogP: 5.12914	Reactive groups: 0

Topological Properties
Globularity: 0.00799303	Sterimol/B1: 2.28881	Sterimol/B2: 2.54682	Sterimol/B3: 3.00487
Sterimol/B4: 6.74157	Sterimol/L: 23.08

Surface and Volume Properties
Accessible surface: 686.99	Positive charged surface: 407.477	Negative charged surface: 279.513	Volume: 360.125
Hydrophobic surface: 598.497	Hydrophilic surface: 88.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.