MMsINC Database Search


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MMsINC code: MMs00407692

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O(Cc1nc2c(n1CC#C)cccc2)c1ccccc1CC=C

InChI:

InChI=1/C20H18N2O/c1-3-9-16-10-5-8-13-19(16)23-15-20-21-17-11-6-7-12-18(17)22(20)14-4-2/h2-3,5-8,10-13H,1,9,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5691 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -5.4255	SlogP: 4.50978	Reactive groups: 0

Topological Properties
Globularity: 0.136098	Sterimol/B1: 2.25914	Sterimol/B2: 3.75059	Sterimol/B3: 4.73848
Sterimol/B4: 8.19648	Sterimol/L: 15.4506

Surface and Volume Properties
Accessible surface: 557.49	Positive charged surface: 308.989	Negative charged surface: 248.501	Volume: 314.125
Hydrophobic surface: 463.222	Hydrophilic surface: 94.268

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.