MMsINC Database Search


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MMsINC code: MMs00579798

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(C=C1C)COCc1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-16-12-21(15-25-14-18-10-6-3-7-11-18)20(24)22(19(16)23)13-17-8-4-2-5-9-17/h2-12H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1884 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.60196	SlogP: 4.0617	Reactive groups: 0

Topological Properties
Globularity: 0.227465	Sterimol/B1: 2.19146	Sterimol/B2: 2.37052	Sterimol/B3: 6.14265
Sterimol/B4: 9.72467	Sterimol/L: 13.8938

Surface and Volume Properties
Accessible surface: 595.119	Positive charged surface: 357.534	Negative charged surface: 237.585	Volume: 330.5
Hydrophobic surface: 522.634	Hydrophilic surface: 72.485

Pharmacophoric Properties
Hydrogen bond donors: 0	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.