MMsINC Database Search


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MMsINC code: MMs00330632

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(Cc1nc2c(n1CC#C)cccc2)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C21H20N2O2/c1-4-8-16-11-12-19(20(14-16)24-3)25-15-21-22-17-9-6-7-10-18(17)23(21)13-5-2/h2,4,6-7,9-12,14H,1,8,13,15H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1708 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.78933	SlogP: 4.51838	Reactive groups: 0

Topological Properties
Globularity: 0.10287	Sterimol/B1: 2.39778	Sterimol/B2: 4.10625	Sterimol/B3: 5.35409
Sterimol/B4: 7.30492	Sterimol/L: 17.9953

Surface and Volume Properties
Accessible surface: 628.893	Positive charged surface: 393.118	Negative charged surface: 235.776	Volume: 340.625
Hydrophobic surface: 524.74	Hydrophilic surface: 104.153

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.