MMsINC Database Search


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MMsINC code: MMs00707364

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2CCCCc2c2cc(OCC(=O)Nc3c4ncccc4ccc3)ccc12

InChI:

InChI=1/C23H20N2O3/c26-22(25-19-8-3-5-15-6-4-12-24-23(15)19)14-27-16-10-11-21-18(13-16)17-7-1-2-9-20(17)28-21/h3-6,8,10-13H,1-2,7,9,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.289 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -6.55437	SlogP: 4.87724	Reactive groups: 0

Topological Properties
Globularity: 0.0127505	Sterimol/B1: 2.16813	Sterimol/B2: 2.52964	Sterimol/B3: 3.93052
Sterimol/B4: 7.44637	Sterimol/L: 21.1344

Surface and Volume Properties
Accessible surface: 650.76	Positive charged surface: 434.281	Negative charged surface: 205.027	Volume: 355.875
Hydrophobic surface: 572.254	Hydrophilic surface: 78.506

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.