MMsINC Database Search


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MMsINC code: MMs00715587

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1cccc1CNC(=O)c1cc(nc2c1cccc2)-c1cc(OC)ccc1

InChI:

InChI=1/C22H18N2O3/c1-26-16-7-4-6-15(12-16)21-13-19(18-9-2-3-10-20(18)24-21)22(25)23-14-17-8-5-11-27-17/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0503 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.08458	SlogP: 4.6998	Reactive groups: 0

Topological Properties
Globularity: 0.0223258	Sterimol/B1: 3.25085	Sterimol/B2: 3.38523	Sterimol/B3: 3.86142
Sterimol/B4: 10.1402	Sterimol/L: 16.3996

Surface and Volume Properties
Accessible surface: 635.433	Positive charged surface: 358.134	Negative charged surface: 267.577	Volume: 343.375
Hydrophobic surface: 552.853	Hydrophilic surface: 82.58

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: 1

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Ions/Tautomers related molecules: no related molecules available.