MMsINC Database Search


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MMsINC code: MMs00458365

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

OC=1C(CC)=C(N(C(=O)C=1CC)c1ncccc1)c1ccccc1

InChI:

InChI=1/C20H20N2O2/c1-3-15-18(14-10-6-5-7-11-14)22(17-12-8-9-13-21-17)20(24)16(4-2)19(15)23/h5-13,23H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8793 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.26645	SlogP: 4.4716	Reactive groups: 0

Topological Properties
Globularity: 0.144136	Sterimol/B1: 2.30318	Sterimol/B2: 2.55768	Sterimol/B3: 4.72611
Sterimol/B4: 8.9579	Sterimol/L: 13.4789

Surface and Volume Properties
Accessible surface: 542.45	Positive charged surface: 356.869	Negative charged surface: 185.581	Volume: 317.125
Hydrophobic surface: 442.325	Hydrophilic surface: 100.125

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.