MMsINC Database Search


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MMsINC code: MMs02757955

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(Cc1ccccc1)c1cccnc1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O2/c1-15-9-11-17(12-10-15)20(23)22-19-18(8-5-13-21-19)24-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0979 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.70019	SlogP: 4.48772	Reactive groups: 0

Topological Properties
Globularity: 0.0459046	Sterimol/B1: 3.61574	Sterimol/B2: 3.61924	Sterimol/B3: 4.19235
Sterimol/B4: 9.37092	Sterimol/L: 14.4727

Surface and Volume Properties
Accessible surface: 605.352	Positive charged surface: 363.21	Negative charged surface: 242.142	Volume: 317.25
Hydrophobic surface: 548.201	Hydrophilic surface: 57.151

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.