MMsINC Database Search


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MMsINC code: MMs00227007

Type: Neutral
Formula: C₂₀H₁₃NO

SMILES:

OC1(c2c(-c3ncccc13)cccc2)C#Cc1ccccc1

InChI:

InChI=1/C20H13NO/c22-20(13-12-15-7-2-1-3-8-15)17-10-5-4-9-16(17)19-18(20)11-6-14-21-19/h1-11,14,22H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5517 kcal/mol

Physical Properties
Molecular Weight: 283.33 g/mol	logS: -5.11148	SlogP: 3.66111	Reactive groups: 0

Topological Properties
Globularity: 0.102024	Sterimol/B1: 2.63534	Sterimol/B2: 4.93283	Sterimol/B3: 5.58619
Sterimol/B4: 6.34156	Sterimol/L: 13.9563

Surface and Volume Properties
Accessible surface: 541.356	Positive charged surface: 296.164	Negative charged surface: 240.034	Volume: 286.375
Hydrophobic surface: 480.207	Hydrophilic surface: 61.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.