MMsINC Database Search


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MMsINC code: MMs01738831

Type: Neutral
Formula: C₂₀H₁₃NO₂

SMILES:

O=C1C=2CC3=C(N(C=2c2c1cccc2)C)c1c(cccc1)C3=O

InChI:

InChI=1/C20H13NO2/c1-21-17-11-6-2-4-8-13(11)19(22)15(17)10-16-18(21)12-7-3-5-9-14(12)20(16)23/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5175 kcal/mol

Physical Properties
Molecular Weight: 299.329 g/mol	logS: -5.12441	SlogP: 3.5371	Reactive groups: 1

Topological Properties
Globularity: 0.0131631	Sterimol/B1: 2.24294	Sterimol/B2: 2.27983	Sterimol/B3: 2.86343
Sterimol/B4: 6.86506	Sterimol/L: 15.6078

Surface and Volume Properties
Accessible surface: 495.781	Positive charged surface: 285.822	Negative charged surface: 209.959	Volume: 280.875
Hydrophobic surface: 409.387	Hydrophilic surface: 86.394

Pharmacophoric Properties
Hydrogen bond donors: 0	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.