MMsINC Database Search


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MMsINC code: MMs00491695

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C)c1cccc(\C=N\NC(=O)Cc2c3c(ccc2)cccc3)c1O

InChI:

InChI=1/C20H18N2O3/c1-25-18-11-5-9-16(20(18)24)13-21-22-19(23)12-15-8-4-7-14-6-2-3-10-17(14)15/h2-11,13,24H,12H2,1H3,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.588 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.16593	SlogP: 3.24677	Reactive groups: 0

Topological Properties
Globularity: 0.0886151	Sterimol/B1: 2.49804	Sterimol/B2: 4.09531	Sterimol/B3: 5.71802
Sterimol/B4: 6.96578	Sterimol/L: 16.5012

Surface and Volume Properties
Accessible surface: 611.253	Positive charged surface: 393.225	Negative charged surface: 208.611	Volume: 322.875
Hydrophobic surface: 505.243	Hydrophilic surface: 106.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.