MMsINC Database Search


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MMsINC code: MMs00870055

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3cc(OCCC)ccc3)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3312 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.2499	SlogP: 5.5359	Reactive groups: 0

Topological Properties
Globularity: 0.00756464	Sterimol/B1: 2.6943	Sterimol/B2: 2.92766	Sterimol/B3: 3.16832
Sterimol/B4: 6.07398	Sterimol/L: 23.9498

Surface and Volume Properties
Accessible surface: 686.994	Positive charged surface: 410.149	Negative charged surface: 276.845	Volume: 362.5
Hydrophobic surface: 580.21	Hydrophilic surface: 106.784

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.