MMsINC Database Search


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MMsINC code: MMs03430362

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)C=C1NCCc1ccccc1

InChI:

InChI=1/C20H20N2O2/c23-19-15-18(21-13-11-16-7-3-1-4-8-16)20(24)22(19)14-12-17-9-5-2-6-10-17/h1-10,15,21H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1126 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.19032	SlogP: 2.31404	Reactive groups: 1

Topological Properties
Globularity: 0.0309915	Sterimol/B1: 3.58385	Sterimol/B2: 3.59091	Sterimol/B3: 3.86087
Sterimol/B4: 4.50702	Sterimol/L: 20.8802

Surface and Volume Properties
Accessible surface: 618.881	Positive charged surface: 356.464	Negative charged surface: 262.417	Volume: 324.75
Hydrophobic surface: 519.91	Hydrophilic surface: 98.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.