MMsINC Database Search


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MMsINC code: MMs03547411

Type: Neutral
Formula: C₂₁H₁₃NO

SMILES:

O1C2C1c1nc3c(c4c(cc3)cccc4)cc1-c1c2cccc1

InChI:

InChI=1/C21H13NO/c1-2-6-13-12(5-1)9-10-18-16(13)11-17-14-7-3-4-8-15(14)20-21(23-20)19(17)22-18/h1-11,20-21H/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.352 kcal/mol

Physical Properties
Molecular Weight: 295.341 g/mol	logS: -6.81804	SlogP: 5.372	Reactive groups: 1

Topological Properties
Globularity: 0.00431718	Sterimol/B1: 2.20286	Sterimol/B2: 2.98536	Sterimol/B3: 3.55189
Sterimol/B4: 6.59076	Sterimol/L: 14.7545

Surface and Volume Properties
Accessible surface: 509.295	Positive charged surface: 252.465	Negative charged surface: 229.914	Volume: 285.125
Hydrophobic surface: 458.926	Hydrophilic surface: 50.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.